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1. Time-resolved THz Stark spectroscopy of molecules in solution

Author

Bong Joo Kang, Egmont J. Rohwer, David Rohrbach, Elnaz Zyaee, Maryam Akbarimoosavi, Zoltan Ollmann, Gleb Sorohhov, Alex Borgoo, Michele Cascella, Andrea Cannizzo, Silvio Decurtins, Robert J. Stanley, Shi-Xia Liu, and Thomas Feurer

Subjects
Science
Abstract

Abstract For decades, it was considered all but impossible to perform Stark spectroscopy on molecules in a liquid solution, because their concomitant orientation to the applied electric field results in overwhelming background signals. A way out was to immobilize the solute molecules by freezing the solvent. While mitigating solute orientation, freezing removes the possibility to study molecules in liquid environments at ambient conditions. Here we demonstrate time-resolved THz Stark spectroscopy, utilizing intense single-cycle terahertz pulses as electric field source. At THz frequencies, solute molecules have no time to orient their dipole moments. Hence, dynamic Stark spectroscopy on the time scales of molecular vibrations or rotations in both non-polar and polar solvents at arbitrary temperatures is now possible. We verify THz Stark spectroscopy for two judiciously selected molecular systems and compare the results to conventional Stark spectroscopy and first principle calculations.

Published
2024
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2. Fast, automated, continuous energy scans for experimental phasing at the BioMAX beamline

Author

Ishkhan Gorgisyan, Paul Bell, Michele Cascella, Mikel Eguiraun, Áureo Freitas, Julio Lidon-Simon, Jie Nan, Carla Takahashi, Hamed Tarawneh, Thomas Ursby, and Ana Gonzalez

Subjects
mx beamline, mad sad phasing, continuous energy scan, flying scan, motion synchronization, Nuclear and particle physics. Atomic energy. Radioactivity, QC770-798, Crystallography, QD901-999
Abstract

In X-ray macromolecular crystallography (MX), single-wavelength anomalous dispersion (SAD) and multi-wavelength anomalous dispersion (MAD) techniques are commonly used for obtaining experimental phases. For an MX synchrotron beamline to support SAD and MAD techniques it is a prerequisite to have a reliable, fast and well automated energy scan routine. This work reports on a continuous energy scan procedure newly implemented at the BioMAX MX beamline at MAX IV Laboratory. The continuous energy scan is fully automated, capable of measuring accurate fluorescence counts over the absorption edge of interest while minimizing the sample exposure to X-rays, and is about a factor of five faster compared with a conventional step scan previously operational at BioMAX. The implementation of the continuous energy scan facilitates the prompt access to the anomalous scattering data, required for the SAD and MAD experiments.

Published
2023
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3. Electron population dynamics in resonant non-linear x-ray absorption in nickel at a free-electron laser

Author

Robin Y. Engel, Oliver Alexander, Kaan Atak, Uwe Bovensiepen, Jens Buck, Robert Carley, Michele Cascella, Valentin Chardonnet, Gheorghe Sorin Chiuzbaian, Christian David, Florian Döring, Andrea Eschenlohr, Natalia Gerasimova, Frank de Groot, Loïc Le Guyader, Oliver S. Humphries, Manuel Izquierdo, Emmanuelle Jal, Adam Kubec, Tim Laarmann, Charles-Henri Lambert, Jan Lüning, Jonathan P. Marangos, Laurent Mercadier, Giuseppe Mercurio, Piter S. Miedema, Katharina Ollefs, Bastian Pfau, Benedikt Rösner, Kai Rossnagel, Nico Rothenbach, Andreas Scherz, Justine Schlappa, Markus Scholz, Jan O. Schunck, Kiana Setoodehnia, Christian Stamm, Simone Techert, Sam M. Vinko, Heiko Wende, Alexander A. Yaroslavtsev, Zhong Yin, and Martin Beye

Subjects
Crystallography, QD901-999
Abstract

Free-electron lasers provide bright, ultrashort, and monochromatic x-ray pulses, enabling novel spectroscopic measurements not only with femtosecond temporal resolution: The high fluence of their x-ray pulses can also easily enter the regime of the non-linear x-ray–matter interaction. Entering this regime necessitates a rigorous analysis and reliable prediction of the relevant non-linear processes for future experiment designs. Here, we show non-linear changes in the L 3-edge absorption of metallic nickel thin films, measured with fluences up to 60 J/cm2. We present a simple but predictive rate model that quantitatively describes spectral changes based on the evolution of electronic populations within the pulse duration. Despite its simplicity, the model reaches good agreement with experimental results over more than three orders of magnitude in fluence, while providing a straightforward understanding of the interplay of physical processes driving the non-linear changes. Our findings provide important insights for the design and evaluation of future high-fluence free-electron laser experiments and contribute to the understanding of non-linear electron dynamics in x-ray absorption processes in solids at the femtosecond timescale.

Published
2023
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4. The structural basis of the multi-step allosteric activation of Aurora B kinase

Author

Dario Segura-Peña, Oda Hovet, Hemanga Gogoi, Jennine Dawicki-McKenna, Stine Malene Hansen Wøien, Manuel Carrer, Ben E Black, Michele Cascella, and Nikolina Sekulic

Subjects
protein kinase, cell division, conformational dynamics, allostery, autoactivation, Aurora B, Medicine, Science, Biology (General), QH301-705.5
Abstract

Aurora B, together with IN-box, the C-terminal part of INCENP, forms an enzymatic complex that ensures faithful cell division. The [Aurora B/IN-box] complex is activated by autophosphorylation in the Aurora B activation loop and in IN-box, but it is not clear how these phosphorylations activate the enzyme. We used a combination of experimental and computational studies to investigate the effects of phosphorylation on the molecular dynamics and structure of [Aurora B/IN-box]. In addition, we generated partially phosphorylated intermediates to analyze the contribution of each phosphorylation independently. We found that the dynamics of Aurora and IN-box are interconnected, and IN-box plays both positive and negative regulatory roles depending on the phosphorylation status of the enzyme complex. Phosphorylation in the activation loop of Aurora B occurs intramolecularly and prepares the enzyme complex for activation, but two phosphorylated sites are synergistically responsible for full enzyme activity.

Published
2023
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5. Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions

Author

Sebastian Franco-Ulloa, Giuseppina Tatulli, Sigbjørn Løland Bore, Mauro Moglianetti, Pier Paolo Pompa, Michele Cascella, and Marco De Vivo

Subjects
Science
Abstract

Citrate-stabilized metallic colloids are key materials towards chemosensing and catalysis applications. Here the authors introduce a new theoretical model to estimate how the stoichiometry of citrate molecules absorbed onto spherical metallic nanoparticles influences their aggregation phenomena.

Published
2020
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6. Engineering of a functional γ-tocopherol transfer protein

Author

Walter Aeschimann, Stephan Kammer, Stefanie Staats, Petra Schneider, Gisbert Schneider, Gerald Rimbach, Michele Cascella, and Achim Stocker

Subjects
Nanoparticle, Vitamin E, Antioxidant, Transcytosis, Cytokine, Medicine (General), R5-920, Biology (General), QH301-705.5
Abstract

α-tocopherol transfer protein (TTP) was previously reported to self-aggregate into 24-meric spheres (α-TTPS) and to possess transcytotic potency across mono-layers of human umbilical vein endothelial cells (HUVECs). In this work, we describe the characterisation of a functional TTP variant with its vitamer selectivity shifted towards γ-tocopherol. The shift was obtained by introducing an alanine to leucine substitution into the substrate-binding pocket at position 156 through site directed mutagenesis. We report here the X-ray crystal structure of the γ-tocopherol specific particle (γ-TTPS) at 2.24 Å resolution. γ-TTPS features full functionality compared to its α-tocopherol specific parent including self-aggregation potency and transcytotic activity in trans-well experiments using primary HUVEC cells. The impact of the A156L mutation on TTP function is quantified in vitro by measuring the affinity towards γ-tocopherol through micro-differential scanning calorimetry and by determining its ligand-transfer activity. Finally, cell culture experiments using adherently grown HUVEC cells indicate that the protomers of γ-TTP, in contrast to α-TTP, do not counteract cytokine-mediated inflammation at a transcriptional level. Our results suggest that the A156L substitution in TTP is fully functional and has the potential to pave the way for further experiments towards the understanding of α-tocopherol homeostasis in humans.

Published
2021
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7. Self-assembled α-Tocopherol Transfer Protein Nanoparticles Promote Vitamin E Delivery Across an Endothelial Barrier

Author

Walter Aeschimann, Stefanie Staats, Stephan Kammer, Natacha Olieric, Jean-Marc Jeckelmann, Dimitrios Fotiadis, Thomas Netscher, Gerald Rimbach, Michele Cascella, and Achim Stocker

Subjects
Medicine, Science
Abstract

Abstract Vitamin E is one of the most important natural antioxidants, protecting polyunsaturated fatty acids in the membranes of cells. Among different chemical isoforms assimilated from dietary regimes, RRR-α-tocopherol is the only one retained in higher animals. This is possible thanks to α-Tocopherol Transfer Protein (α-TTP), which extracts α-tocopherol from endosomal compartments in liver cells, facilitating its distribution into the body. Here we show that, upon binding to its substrate, α-TTP acquires tendency to aggregation into thermodynamically stable high molecular weight oligomers. Determination of the structure of such aggregates by X-ray crystallography revealed a spheroidal particle formed by 24 protein monomers. Oligomerization is triggered by refolding of the N-terminus. Experiments with cultured cell monolayers demonstrate that the same oligomers are efficiently transported through an endothelial barrier (HUVEC) and not through an epithelial one (Caco-2). Discovery of a human endogenous transport protein with intrinsic capability of crossing endothelial tissues opens to new ways of drug delivery into the brain or other tissues protected by endothelial barriers.

Published
2017
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8. Shock Damage Analysis in Serial Femtosecond Crystallography Data Collected at MHz X-ray Free-Electron Lasers

Author

Alexander Gorel, Marie Luise Grünbein, Richard Bean, Johan Bielecki, Mario Hilpert, Michele Cascella, Jacques-Philippe Colletier, Hans Fangohr, Lutz Foucar, Elisabeth Hartmann, Mark S. Hunter, Henry Kirkwood, Marco Kloos, Romain Letrun, Thomas Michelat, Robert L. Shoeman, Jolanta Sztuk-Dambietz, Guillaume Tetreau, Herbert Zimmermann, Adrian P. Mancuso, Thomas R.M. Barends, R. Bruce Doak, Claudiu Andrei Stan, and Ilme Schlichting

Subjects
X-ray free-electron laser, serial femtosecond crystallography, shock wave, protein crystallography, Crystallography, QD901-999
Abstract

Serial femtosecond crystallography (SFX) data were recorded at the European X-ray free-electron laser facility (EuXFEL) with protein microcrystals delivered via a microscopic liquid jet. An XFEL beam striking such a jet may launch supersonic shock waves up the jet, compromising the oncoming sample. To investigate this efficiently, we employed a novel XFEL pulse pattern to nominally expose the sample to between zero and four shock waves before being probed. Analyzing hit rate, indexing rate, and resolution for diffraction data recorded at MHz pulse rates, we found no evidence of damage. Notably, however, this conclusion could only be drawn after careful identification and assimilation of numerous interrelated experimental factors, which we describe in detail. Failure to do so would have led to an erroneous conclusion. Femtosecond photography of the sample-carrying jet revealed critically different jet behavior from that of all homogeneous liquid jets studied to date in this manner.

Published
2020
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9. Mechanisms of Ligand–Protein Interaction in Sec-14-like Transporters Investigated by Computer Simulations

Author

Rachel E. Helbling, Christos Lamprakis, Walter Aeschimann, Cristin S. Bolze, Achim Stocker, and Michele Cascella

Subjects
Molecular dynamics, Qm/mm, Metadynamics, Retinal, Tocopherol, Chemistry, QD1-999
Abstract

We review our recent work on protein–ligand interactions in vitamin transporters of the Sec-14-like protein. Our studies focused on the cellular-retinaldehyde binding protein (CRALBP) and the ?-tocopherol transfer protein (?-TTP). CRALBP is responsible for mobilisation and photo-protection of short-chain cis-retinoids in the dim-light visual cycle or rod photoreceptors. ?-TTP is a key protein responsible for selection and retention of RRR-?-tocopherol, the most active isoform of vitamin E in superior animals. Our simulation studies evidence how subtle chemical variations in the substrate can lead to significant distortion in the structure of the complex, and how these changes can either lead to new protein function, or be used to model engineered protein variants with tailored properties. Finally, we show how integration of computational and experimental results can contribute in synergy to the understanding of fundamental processes at the biomolecular scale.

Published
2014
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10. Characterization of molecular determinants of the conformational stability of macrophage migration inhibitory factor: leucine 46 hydrophobic pocket.

Author

Farah El-Turk, Bruno Fauvet, Amer Ashrafi, Hajer Ouertatani-Sakouhi, Min-Kyu Cho, Marilisa Neri, Michele Cascella, Ursula Rothlisberger, Florence Pojer, Markus Zweckstetter, and Hilal Lashuel

Subjects
Medicine, Science
Abstract

Macrophage Migration Inhibitory Factor (MIF) is a key mediator of inflammatory responses and innate immunity and has been implicated in the pathogenesis of several inflammatory and autoimmune diseases. The oligomerization of MIF, more specifically trimer formation, is essential for its keto-enol tautomerase activity and probably mediates several of its interactions and biological activities, including its binding to its receptor CD74 and activation of certain signaling pathways. Therefore, understanding the molecular factors governing the oligomerization of MIF and the role of quaternary structure in modulating its structural stability and multifunctional properties is crucial for understanding the function of MIF in health and disease. Herein, we describe highly conserved intersubunit interactions involving the hydrophobic packing of the side chain of Leu46 onto the β-strand β3 of one monomer within a hydrophobic pocket from the adjacent monomer constituted by residues Arg11, Val14, Phe18, Leu19, Val39, His40, Val41, Val42, and Pro43. To elucidate the structural significance of these intersubunit interactions and their relative contribution to MIF's trimerization, structural stability and catalytic activity, we generated three point mutations where Leu46 was replaced by glycine (L46G), alanine (L46A) and phenylalanine (L46F), and their structural properties, stability, oligomerization state, and catalytic activity were characterized using a battery of biophysical methods and X-ray crystallography. Our findings provide new insights into the role of the Leu46 hydrophobic pocket in stabilizing the conformational state of MIF in solution. Disrupting the Leu46 hydrophobic interaction perturbs the secondary and tertiary structure of the protein but has no effect on its oligomerization state.

Published
2012
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11. Engineering tocopherol selectivity in α-TTP: a combined in vitro/in silico study.

Author

Rachel E Helbling, Walter Aeschimann, Fabio Simona, Achim Stocker, and Michele Cascella

Subjects
Medicine, Science
Abstract

We present a combined in vitro/in silico study to determine the molecular origin of the selectivity of [Formula: see text]-tocopherol transfer protein ([Formula: see text]-TTP) towards [Formula: see text]-tocopherol. Molecular dynamics simulations combined to free energy perturbation calculations predict a binding free energy for [Formula: see text]-tocopherol to [Formula: see text]-TTP 8.26[Formula: see text]2.13 kcal mol[Formula: see text] lower than that of [Formula: see text]-tocopherol. Our calculations show that [Formula: see text]-tocopherol binds to [Formula: see text]-TTP in a significantly distorted geometry as compared to that of the natural ligand. Variations in the hydration of the binding pocket and in the protein structure are found as well. We propose a mutation, A156L, which significantly modifies the selectivity properties of [Formula: see text]-TTP towards the two tocopherols. In particular, our simulations predict that A156L binds preferentially to [Formula: see text]-tocopherol, with striking structural similarities to the wild-type-[Formula: see text]-tocopherol complex. The affinity properties are confirmed by differential scanning fluorimetry as well as in vitro competitive binding assays. Our data indicate that residue A156 is at a critical position for determination of the selectivity of [Formula: see text]-TTP. The engineering of TTP mutants with modulating binding properties can have potential impact at industrial level for easier purification of single tocopherols from vitamin E mixtures coming from natural oils or synthetic processes. Moreover, the identification of a [Formula: see text]-tocopherol selective TTP offers the possibility to challenge the hypotheses for the evolutionary development of a mechanism for [Formula: see text]-tocopherol selection in omnivorous animals.

Published
2012
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13. Challenges and Perspectives in Biomolecular Simulations: From the Atomistic Picture to Multiscale Modeling

Author

Michele Cascella and Matteo Dal Peraro

Subjects
Coarse-grained, Molecular dynamics, Molecular simulation, Multiscale modeling, Chemistry, QD1-999
Abstract

We review the state-of-the-art in computational molecular simulations for biological systems. We limit our discussion to three fields: all-atom simulations, coarse-grained models, and novel multiscale approaches. While molecular dynamics simulations are broadly used in the community, major efforts continue to be spent in pushing the boundaries in both size and time limits as well as in improvement of commonly-used force fields. Parallel to all-atom simulations, in recent times the development of coarse-grained methods has flourished. Such techniques are able to describe biophysical features of macromolecular complexes through the use of simplified model potentials. Finally, multiscale models are introduced, giving some perspective about possible future developments in this new field.

Published
2009
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20. On the equivalence of the hybrid particle–field and Gaussian core models

Author

Morten Ledum, Samiran Sen, Sigbjørn Løland Bore, and Michele Cascella

Subjects
General Physics and Astronomy, Physical and Theoretical Chemistry
Abstract

Hybrid particle–field molecular dynamics is a molecular simulation strategy, wherein particles couple to a density field instead of through ordinary pair potentials. Traditionally considered a mean-field theory, a momentum and energy-conserving hybrid particle–field formalism has recently been introduced, which was demonstrated to approach the Gaussian Core model potential in the grid-converged limit. Here, we expand on and generalize the correspondence between the Hamiltonian hybrid particle–field method and particle–particle pair potentials. Using the spectral procedure suggested by Bore and Cascella, we establish compatibility to any local soft pair potential in the limit of infinitesimal grid spacing. Furthermore, we document how the mean-field regime often observed in hybrid particle–field simulations is due to the systems under consideration, and not an inherent property of the model. Considering the Gaussian filter form, in particular, we demonstrate the ability of the Hamiltonian hybrid particle–field model to recover all structural and dynamical properties of the Gaussian Core model, including solid phases, a first-order phase transition, and anomalous transport properties. We quantify the impact of the grid spacing on the correspondence, as well as the effect of the particle–field filtering length scale on the emergent particle–particle correlations.

Published
2023
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21. Morphological plasticity of LiCl clusters interacting with Grignard reagent in tetrahydrofuran

Author

Marinella de Giovanetti, Odile Eisenstein, and Michele Cascella

Abstract

Ab initio molecular dynamics simulations are used to explore tetrahydrofuran (THF) solutions containing pure LiCl, and LiCl with CH3MgCl, as model constituents of the turbo Grignard reagent. Solvated LiCl aggregates as Li4Cl4, which preferentially assumes compact cubane-like conformations. In particular, an open-edge pseudo tetrahedral frame is promoted by solvent-assisted Li-Cl bond cleavage. Among the various Grignard species produced by the Schlenk equilibrium, LiCl shows clear preference for MgCl2, combining with it through μ2-Cl bridges. Using a 1:1 Mg:Li ratio, the highly plastic tetranuclear LiCl cluster decomposes to a highly solvated mixed LiCl:MgCl2 aggregate with prevalent Li-(μ-Cl)2-Mg rings and linear LiCl entities. The MgCl2 assisted disaggregation of Li4Cl4 occurs through transient structures analogous to those detected for pure LiCl in THF, which also correspond to various moieties observed in the solid state. This study identifies a synergistic role of LiCl for the determination of the compounds present in turbo Grignard solutions, in a scenario where LiCl shifts the Schlenk equilibrium promoting a higher concentration of strongly reactive dialkylmagnesium, meanwhile decomposing into smaller, more soluble, and putatively more active mixed Mg:Li:Cl clusters.

Published
2023
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23. What Drives Chorismate Mutase to Top Performance? Insights from a Combined In Silico and In Vitro Study

Author

Helen V. Thorbjørnsrud, Luca Bressan, Tamjidmaa Khatanbaatar, Manuel Carrer, Kathrin Würth-Roderer, Gabriele Cordara, Peter Kast, Michele Cascella, and Ute Krengel

Subjects
Conformation, Crystal structure, Genetics, Monomers, Peptides and proteins, FOS: Biological sciences, Biochemistry
Abstract

Unlike typical chorismate mutases, the enzyme from Mycobacterium tuberculosis (MtCM) has only low activity on its own. Remarkably, its catalytic efficiency kcat/Km can be boosted more than 100-fold by complex formation with a partner enzyme. Recently, an autonomously fully active MtCM variant was generated using directed evolution, and its structure was solved by X-ray crystallography. However, key residues were involved in crystal contacts, challenging the functional interpretation of the structural changes. Here, we address these challenges by microsecond molecular dynamics simulations, followed up by additional kinetic and structural analyses of selected sets of specifically engineered enzyme variants. A comparison of wild-type MtCM with naturally and artificially activated MtCMs revealed the overall dynamic profiles of these enzymes as well as key interactions between the C-terminus and the active site loop. In the artificially evolved variant of this model enzyme, this loop is preorganized and stabilized by Pro52 and Asp55, two highly conserved residues in typical, highly active chorismate mutases. Asp55 stretches across the active site and helps to appropriately position active site residues Arg18 and Arg46 for catalysis. The role of Asp55 can be taken over by another acidic residue, if introduced at position 88 close to the C-terminus of MtCM, as suggested by molecular dynamics simulations and confirmed by kinetic investigations of engineered variants., Biochemistry, 62 (3), ISSN:0006-2960, ISSN:1520-4995

Published
2023
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24. Wavefunction-Based Electrostatic-Embedding QM/MM Using CFOUR through MiMiC

Author

Emiliano Ippoliti, Ursula Rothlisberger, Michele Cascella, Till Kirsch, Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh, Simone Meloni, and Jürgen Gauss

Subjects
ab-initio, Chemical Physics (physics.chem-ph), algorithm, spectra, molecular-dynamics, FOS: Physical sciences, dipole-moment, Computer Science Applications, NO, Physics - Chemical Physics, plane-wave, crystals, ddc:610, Physical and Theoretical Chemistry, solvation, potential functions, liquid water
Abstract

We present an interface of the wavefunction-based quantum chemical software CFOUR to the multiscale modeling framework MiMiC. Electrostatic embedding of the quantum mechanical (QM) part is achieved by analytic evaluation of one-electron integrals in CFOUR, while the rest of the QM/molecular mechanical (MM) operations are treated according to the previous MiMiC-based QM/MM implementation. Long-range electrostatic interactions are treated by a multipole expansion of the potential from the QM electron density to reduce the computational cost without loss of accuracy. Testing on model water/water systems, we verified that the CFOUR interface to MiMiC is robust, guaranteeing fast convergence of the self-consistent field cycles and optimal conservation of the energy during the integration of the equations of motion. Finally, we verified that the CFOUR interface to MiMiC is compatible with the use of a QM/QM multiple time-step algorithm, which effectively reduces the cost of ab initio MD (AIMD) or QM/MM-MD simulations using higher level wavefunction-based approaches compared to cheaper density functional theory-based ones. The new wavefunction-based AIMD and QM/MM-MD implementations were tested and validated for a large number of wavefunction approaches, including Hartree-Fock and post-Hartree-Fock methods like Møller-Plesset, coupled-cluster, and complete active space self-consistent field.

Published
2022
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25. Real-time spatial characterization of micrometer-sized X-ray free-electron laser beams focused by bendable mirrors

Author

Giuseppe Mercurio, Jaromír Chalupský, Ioana-Theodora Nistea, Michael Schneider, Věra Hájková, Natalia Gerasimova, Robert Carley, Michele Cascella, Loïc Le Guyader, Laurent Mercadier, Justine Schlappa, Kiana Setoodehnia, Martin Teichmann, Alexander Yaroslavtsev, Tomáš Burian, Vojtĕch Vozda, Luděk Vyšín, Jan Wild, David Hickin, Alessandro Silenzi, Marijan Stupar, Jan Torben Delitz, Carsten Broers, Alexander Reich, Bastian Pfau, Stefan Eisebitt, Daniele La Civita, Harald Sinn, Maurizio Vannoni, Simon G. Alcock, Libor Juha, and Andreas Scherz

Subjects
Diffraction gratings, Electrons, X ray detectors, Atomic and Molecular Physics, and Optics, Laser beams, Laser mirrors
Abstract

A real-time and accurate characterization of the X-ray beam size is essential to enable a large variety of different experiments at free-electron laser facilities. Typically, ablative imprints are employed to determine shape and size of µm-focused X-ray beams. The high accuracy of this state-of-the-art method comes at the expense of the time required to perform an ex-situ image analysis. In contrast, diffraction at a curved grating with suitably varying period and orientation forms a magnified image of the X-ray beam, which can be recorded by a 2D pixelated detector providing beam size and pointing jitter in real time. In this manuscript, we compare results obtained with both techniques, address their advantages and limitations, and demonstrate their excellent agreement. We present an extensive characterization of the FEL beam focused to ≈1 µm by two Kirkpatrick-Baez (KB) mirrors, along with optical metrology slope profiles demonstrating their exceptionally high quality. This work provides a systematic and comprehensive study of the accuracy provided by curved gratings in real-time imaging of X-ray beams at a free-electron laser facility. It is applied here to soft X-rays and can be extended to the hard X-ray range. Furthermore, curved gratings, in combination with a suitable detector, can provide spatial properties of µm-focused X-ray beams at MHz repetition rate.

Published
2022
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26. A magnetic spectrometer to measure electron bunches accelerated at AWAKE

Author

Thomas Schneider, Matthew Wing, Stefano Mazzoni, James Chappell, L. Deacon, J. Bauche, J. D. Hansen, A. Vorozhtsov, I. Gorgisyan, Alexey Petrenko, F. Keeble, David R. Cooke, B. Biskup, Michele Cascella, Q. Deliege, P. La Penna, Peter Sherwood, D. Medina Godoy, Simon Jolly, Nicolas Chritin, and Marco Quattri

Subjects
Accelerator Physics (physics.acc-ph), Nuclear and High Energy Physics, Physics - Instrumentation and Detectors, Physics::Instrumentation and Detectors, Other Fields of Physics, FOS: Physical sciences, Electron, Scintillator, 01 natural sciences, High Energy Physics - Experiment, 010305 fluids & plasmas, High Energy Physics - Experiment (hep-ex), Optics, Dipole magnet, physics.plasm-ph, 0103 physical sciences, Detectors and Experimental Techniques, Nuclear Experiment, 010306 general physics, physics.ins-det, Instrumentation, physics.acc-ph, Physics, Scintillation, Spectrometer, hep-ex, business.industry, Instrumentation and Detectors (physics.ins-det), Plasma, Plasma acceleration, Accelerators and Storage Rings, Physics - Plasma Physics, Plasma Physics (physics.plasm-ph), Bunches, Physics::Accelerator Physics, Physics - Accelerator Physics, business, Particle Physics - Experiment
Abstract

A magnetic spectrometer has been developed for the AWAKE experiment at CERN in order to measure the energy distribution of bunches of electrons accelerated in wakefields generated by proton bunches in plasma. AWAKE is a proof-of-principle experiment for proton-driven plasma wakefield acceleration, using proton bunches from the SPS. Electron bunches are accelerated to O (1 GeV) in a rubidium plasma cell and then separated from the proton bunches via a dipole magnet. The dipole magnet also induces an energy-dependent spatial horizontal spread on the electron bunch which then impacts on a scintillator screen. The scintillation photons emitted are transported via three highly-reflective mirrors to an intensified CCD camera, housed in a dark room, which passes the images to the CERN controls system for storage and further analysis. Given the known magnetic field and determination of the efficiencies of the system, the spatial spread of the scintillation photons can be converted to an electron energy distribution. A lamp attached on a rail in front of the scintillator is used to calibrate the optical system, with calibration of the scintillator screen’s response to electrons carried out at the CLEAR facility at CERN. In this article, the design of the AWAKE spectrometer is presented, along with the calibrations carried out and expected performance such that the energy distribution of accelerated electrons can be measured. A magnetic spectrometer has been developed for the AWAKE experiment at CERN in order to measure the energy distribution of bunches of electrons accelerated in wakefields generated by proton bunches in plasma. AWAKE is a proof-of-principle experiment for proton-driven plasma wakefield acceleration, using proton bunches from the SPS. Electron bunches are accelerated to $\mathcal{O}$(1 GeV) in a rubidium plasma cell and then separated from the proton bunches via a dipole magnet. The dipole magnet also induces an energy-dependent spatial horizontal spread on the electron bunch which then impacts on a scintillator screen. The scintillation photons emitted are transported via three highly-reflective mirrors to an intensified CCD camera, housed in a dark room, which passes the images to the CERN controls system for storage and further analysis. Given the known magnetic field and determination of the efficiencies of the system, the spatial spread of the scintillation photons can be converted to an electron energy distribution. A lamp attached on a rail in front of the scintillator is used to calibrate the optical system, with calibration of the scintillator screen's response to electrons carried out at the CLEAR facility at CERN. In this article, the design of the AWAKE spectrometer is presented, along with the calibrations carried out and expected performance such that the energy distribution of accelerated electrons can be measured.

Published
2019
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27. THz-Pump/SC-Probe Spectroscopy and the Non-resonant Dynamic Stark Effect of Molecules

Author

Michele Cascella, Bong Joo Kang, Shi-Xia Liu, Robert J. Stanley, Thomas Feurer, and Egmont Rohwer

Subjects
symbols.namesake, Dipole, Materials science, Stark effect, Terahertz radiation, Polarizability, Picosecond, Electric field, symbols, Dielectric, Atomic physics, Spectroscopy
Abstract

Stark spectroscopy has been an invaluable tool to reveal information about the physicochemical properties of a molecule, specifically its dielectric properties or charge redistribution [1] . Typically, two molecular properties dominate Stark spectra, i.e. a dipole moment change or a difference in polarizability between ground and excited state. An analysis of the Stark effect leads to a deeper understanding of photo-induced electron and charge transfer, biological organization and energy tuning, and design of nonlinear material properties [2] - [3] . However, a successful measurement in a conventional system, which employs a low frequency alternating current (AC) voltage source, is subject to some preconditions such as limited sample thickness, limited E-field strength, geometric constraints, and freezing issues. To overcome such limitations, we demonstrate terahertz (THz) Stark spectroscopy. Using intense single cycle THz pulses as the electric field source and monitoring transient spectral responses with a coincident fs-supercontinuum (SC) pulse offers advantages over traditional Stark spectroscopy and opens previously inaccessible perspectives. 1) THz pulses, with their picosecond transients, oscillate faster than typical solvent responses and consequently eliminate the requirement to freeze the samples to prevent poling effects. 2) THz frequencies allow for peak fields much beyond the dielectric breakdown limit in conventional low frequency experiments. 3) All-optical approaches eliminate the geometric issues of applying E-fields to different sample thicknesses in arbitrary polarization directions. Thus, we can now conduct time-resolved studies at room temperature and at ambient conditions more relevant to physiological or operative conditions.

Published
2021
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28. Shock Damage Analysis in Serial Femtosecond Crystallography Data Collected at MHz X-ray Free-Electron Lasers

Author

Herbert Zimmermann, Jacques-Philippe Colletier, Michele Cascella, Marco Kloos, Mark S. Hunter, Thomas R. M. Barends, Richard Bean, Henry Kirkwood, Thomas Michelat, Robert L. Shoeman, Jolanta Sztuk-Dambietz, Johan Bielecki, Romain Letrun, A. Gorel, Guillaume Tetreau, Lutz Foucar, Claudiu A. Stan, Hans Fangohr, Marie Luise Grünbein, Elisabeth Hartmann, M. Hilpert, Ilme Schlichting, Adrian P. Mancuso, R. Bruce Doak, Max-Planck-Institut für Medizinische Forschung, Max-Planck-Gesellschaft, European XFEL GmbH (XFEL), European XFEL GmbH, Institut de biologie structurale (IBS - UMR 5075), Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA), Max Planck Institute for Medical Research [Heidelberg], SLAC National Accelerator Laboratory (SLAC), Stanford University, Department of Physics, Rutgers University [Newark], Rutgers University System (Rutgers)-Rutgers University System (Rutgers), and ANR-17-CE11-0018,X-in-vivo,Cristallisation in vivo: une nouvelle stratégie pour étudier la structure et la dynamique des protéines dans les lasers à électrons libres et les synchrotrons.(2017)

Subjects
0301 basic medicine, Diffraction, Free electron model, Shock wave, MESH: serial femtosecond crystallography, 030103 biophysics, serial femtosecond crystallography, Materials science, shock wave, General Chemical Engineering, law.invention, Inorganic Chemistry, 03 medical and health sciences, law, protein crystallography, lcsh:QD901-999, General Materials Science, Supersonic speed, Uncategorized, MESH: protein crystallography, [SDV.BBM.BS]Life Sciences [q-bio]/Biochemistry, Molecular Biology/Structural Biology [q-bio.BM], X-ray, MESH: shock wave, Condensed Matter Physics, Laser, Crystallography, 030104 developmental biology, X-ray crystallography, Femtosecond, X-ray free-electron laser, lcsh:Crystallography, MESH: X-ray free-electron laser
Abstract

International audience; Serial femtosecond crystallography (SFX) data were recorded at the European X-ray free-electron laser facility (EuXFEL) with protein microcrystals delivered via a microscopic liquid jet. An XFEL beam striking such a jet may launch supersonic shock waves up the jet, compromising the oncoming sample. To investigate this efficiently, we employed a novel XFEL pulse pattern to nominally expose the sample to between zero and four shock waves before being probed. Analyzing hit rate, indexing rate, and resolution for diffraction data recorded at MHz pulse rates, we found no evidence of damage. Notably, however, this conclusion could only be drawn after careful identification and assimilation of numerous interrelated experimental factors, which we describe in detail. Failure to do so would have led to an erroneous conclusion. Femtosecond photography of the sample-carrying jet revealed critically different jet behavior from that of all homogeneous liquid jets studied to date in this manner.

Published
2020
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29. First-Principles Calculation of 1H NMR Chemical Shifts of Complex Metal Polyhydrides: The Essential Inclusion of Relativity and Dynamics

Author

Abril C. Castro, Michal Repisky, Michele Cascella, David Balcells, and Trygve Helgaker

Subjects
Work (thermodynamics), VDP::Mathematics and natural science: 400::Chemistry: 440, 010405 organic chemistry, Hydride, Chemical shift, chemistry.chemical_element, 010402 general chemistry, 01 natural sciences, Article, Spectral line, 0104 chemical sciences, Characterization (materials science), Inorganic Chemistry, Theory of relativity, chemistry, Chemical physics, VDP::Matematikk og Naturvitenskap: 400::Kjemi: 440, Proton NMR, Iridium, Physical and Theoretical Chemistry
Abstract

1H NMR spectroscopy has become an important technique for the characterization of transition-metal hydride complexes, whose metal-bound hydrides are often difficult to locate by X-ray diffraction. In this regard, the accurate prediction of 1H NMR chemical shifts provides a useful, but challenging, strategy to help in the interpretation of the experimental spectra. In this work, we establish a density-functional-theory protocol that includes relativistic, solvent, and dynamic effects at a high level of theory, allowing us to report an accurate and reliable interpretation of 1H NMR hydride chemical shifts of iridium polyhydride complexes. In particular, we have studied in detail the hydride chemical shifts of the [Ir6(IMe)8(CO)2H14]2+ complex in order to validate previous assignments. The computed 1H NMR chemical shifts are strongly dependent on the relativistic treatment, the choice of the DFT exchange–correlation functional, and the conformational dynamics. By combining a fully relativistic four-component electronic-structure treatment with ab initio molecular dynamics, we were able to reliably model both the terminal and bridging hydride chemical shifts and to show that two NMR hydride signals were inversely assigned in the experiment., A new strategy by computational 1H NMR spectroscopy was used to predict and support the characterization of complex metal polyhydrides. A density-functional-theory protocol including relativistic, solvent, and dynamic effects at a high level of theory was established for the [Ir6(IMe)8(CO)2H14]2+ complex. The combination of a relativistic four-component electronic-structure treatment with ab initio molecular dynamics provided a means to accurately model both terminal and bridging hydride shifts, showing that two signals were inversely assigned in the NMR experiment.

Published
2020

30. The LUX-ZEPLIN (LZ) radioactivity and cleanliness control programs

Author

Mikkel B. Johnson, B. Landerud, A. Biekert, B. N. Edwards, K. Hanzel, T. E. Tope, D. Curran, C. Chiller, J. Palmer, R. Leonard, P. Sutcliffe, E. D. Fraser, R. Bunker, J. So, A. A. Chiller, M. R. While, A. Dobi, D. Hamilton, M. G. D. van der Grinten, W. J. Wisniewski, J. Li, A. Fan, J.S. Saba, C. Lynch, Henrique Araujo, S. Luitz, J. Nesbit, M. Horn, C. D. Kocher, Catarina Silva, F. G. O’Neill, J. C. Davis, J. J. Silk, M. C. Carmona-Benitez, Simon Fayer, M. Pangilinan, K. O’Sullivan, D. Lucero, Q. Xiao, D. Hemer, B. Boxer, J. M. Lyle, C. Chan, C. E. Tull, J. Genovesi, A. Vaitkus, M. Arthurs, V. B. Francis, S. Kravitz, X. Liu, H. J. Birch, R. Linehan, S. Walcott, C. H. Faham, T. J. Anderson, A. B.M.R. Sazzad, D. White, A. Kamaha, M. S. Witherell, R. Studley, K. Sundarnath, R. Liu, H. Oh, L. Korley, H. Flaecher, R. Conley, K. Kamdin, P. Beltrame, S. Stephenson, C. Pereira, C. R. Hall, R. Cabrita, B. Holbrook, B. G. Lenardo, P. Majewski, T.M. Stiegler, I. B. Peterson, A. Manalaysay, A. Monte, C. Ghag, H. Kraus, C. Loniewski, J. Makkinje, X. Xiang, Robert A. Taylor, M. N. Irving, S. Uvarov, Michael Schubnell, J. Heise, R. Coughlen, A. Lambert, F. Froborg, L. Oxborough, D.C. Malling, S. Greenwood, J. Yin, S. J. Haselschwardt, H. J. Krebs, W. H. Lippincott, K. J. Palladino, R. E. Smith, V. A. Kudryavtsev, I. Olcina, C. M. Ignarra, A. Harrison, A. J. Bailey, Minfang Yeh, D. Bauer, W. Skulski, J. Keefner, O. Hitchcock, Ben Carlson, E. Leason, Benjamin Krikler, A. Cottle, E. Mizrachi, Michele Cascella, M. Khaleeq, M. Solmaz, T. J. Whitis, J. J. Wang, N. Angelides, S. Gokhale, K. Skarpaas, Daniel McKinsey, S. Dardin, S. Kyre, D. Santone, P. R. Scovell, T. Vietanen, S. Powell, Y. Wang, David Leonard, E. Morrison, N. Swanson, M. Sarychev, M. A. Olevitch, E. K. Pease, M. Elnimr, P. Brás, N.J. Gantos, R. G. Jacobsen, J. Migneault, Yeongduk Kim, W. Turner, S. D. Worm, Seth Hillbrand, T. Fruth, G. Gregerson, Wenzhao Wei, V. Kasey, L. Kreczko, J. R. Watson, A. Bhatti, D. Naim, Ethan Bernard, B. J. Mount, V. N. Solovov, C. Nedlik, K. Wilson, Elena Korolkova, G. R. C. Rischbieter, P. Ford, A. Stevens, D. J. Taylor, H. N. Nelson, F. Neves, S. Aviles, W. T. Emmet, K. Stifter, B. Birrittella, J. T. White, S. J. Patton, D. Molash, M. Severson, T. A. Shutt, A. Richards, D Kodroff, J. Lin, Kareem Kazkaz, T. P. Biesiadzinski, David Colling, J. Liao, J. Mock, J. A. Morad, E. Holtom, J. E. Y. Dobson, Bjoern Penning, C. E. Dahl, A. Dushkin, A. Konovalov, D. J. Markley, G. W. Shutt, N. Parveen, M. G. D. Gilchriese, Yanwen Liu, C. Carels, Martin Breidenbach, Kathrin C. Walker, V.V. Sosnovtsev, A. Naylor, K. T. Lesko, N. A. Larsen, C. Lee, A. Pagac, J. J. Cherwinka, N. Decheine, J. Bang, J. A. Nikoleyczik, Patrick Bauer, J.P. Rodrigues, S. Branson, T. J. R. Davison, B. Lopez Paredes, D. Pagenkopf, J. S. Campbell, M. Tan, K. C. Oliver-Mallory, M.J. Barry, J. Belle, D. Yu. Akimov, M. Timalsina, S. Shaw, Alexander Bolozdynya, W. Ji, Sridhara Dasu, D. Q. Huang, J. Edwards, F. L. H. Wolfs, K. E. Boast, J. Busenitz, Ren-Jie Wang, S. Fiorucci, N. Stern, C. Rhyne, V. Bugaev, A. Laundrie, G. Rutherford, G. Pereira, E. H. Miller, W. W. Craddock, S. Alsum, J.P. da Cunha, Richard J. Smith, A. Cole, W. Wang, Julie Harrison, I. Khurana, M. Utes, R. J. Gaitskell, J. Kras, D. Khaitan, R. L. Mannino, J. D. Wolfs, H. Auyeung, L. de Viveiros, E. Voirin, E. M. Boulton, N. I. Chott, I. Stancu, L. Tvrznikova, Richard Rosero, P. MarrLaundrie, D. R. Tronstad, T. Benson, Dongming Mei, T. J. Sumner, O. Jahangir, J. Va’vra, Ross G. White, L. Sabarots, A. Currie, A. R. Smith, W. L. Waldron, J. P. Coleman, E. Lopez-Asamar, Wolfgang Lorenzon, A. Piepke, Carl Gwilliam, S. Hans, T. Harrington, Laura Manenti, A. Greenall, F.-T. Liao, G. Cox, J. R. Bensinger, V. M. Gehman, H. J. Rose, Christopher Brew, X. Bai, P. Sorensen, A. Arbuckle, Y. Qie, R. C. Webb, R.M. Gerhard, T.W. Hurteau, K.J. Thomas, P. Rossiter, C. Hasselkus, W. G. Jones, J. Johnson, R. Gelfand, T. G. Gonda, C. O. Vuosalo, A. St. J. Murphy, Adam Bernstein, Chao Zhang, A. Nilima, R. M. Preece, T. K. Edberg, Q. Riffard, B. P. Tennyson, Yue Meng, C. Maupin, J. E. Cutter, J. Reichenbacher, J.Y-K. Hor, N. Marangou, D. Temples, Eli Gibson, M. Hoff, H. S. Lee, J. H. Buckley, Z. J. Minaker, M.I. Lopes, M. Koyuncu, P. A. Terman, J.R. Verbus, Bhawna Gomber, J. A. Nikkel, A. Alquahtani, I. M. Fogarty Florang, D. Seymour, A. V. Kumpan, Antonin Vacheret, C. Hjemfelt, M.R. Stark, S. Pierson, M. Racine, D. R. Tiedt, D. S. Akerib, A. Khazov, W. C. Taylor, J. Balajthy, A.V. Khromov, A. C. Kaboth, V. M. Palmaccio, Duncan Carlsmith, K. Pushkin, S. A. Hertel, S. N. Jeffery, E. Druszkiewicz, R. W. Schnee, S. Pal, R. Bramante, B. N. Ratcliff, M. E. Monzani, J. O'Dell, P. Zarzhitsky, L. Wang, P. Johnson, Matthew Szydagis, W. H. To, J. E. Armstrong, U. Utku, Mani Tripathi, D. Woodward, D. Garcia, W. R. Edwards, Carl W. Akerlof, Jilei Xu, C. Nehrkorn, Ian S. Young, J. McLaughlin, J. Thomson, S. R. Eriksen, R. Rucinski, T.J. Martin, C. Levy, Sergey Burdin, A. Baxter, A. Lindote, L. Reichhart, Juhyeong Lee, S. Balashov, C. T. McConnell, M. F. Marzioni, A. Tomás, W. T. Kim, S. Weatherly, and Science and Technology Facilities Council (STFC)

Subjects
BACKGROUNDS, Particle physics, Photomultiplier, Physics - Instrumentation and Detectors, Physics and Astronomy (miscellaneous), FOS: Physical sciences, lcsh:Astrophysics, Scintillator, 01 natural sciences, High Energy Physics - Experiment, Physics, Particles & Fields, High Energy Physics - Experiment (hep-ex), WIMP, lcsh:QB460-466, 0103 physical sciences, lcsh:Nuclear and particle physics. Atomic energy. Radioactivity, Gamma spectroscopy, Sensitivity (control systems), 010306 general physics, DETECTOR, physics.ins-det, 0206 Quantum Physics, Engineering (miscellaneous), Physics, Science & Technology, hep-ex, 010308 nuclear & particles physics, Scattering, IMPURITIES, Instrumentation and Detectors (physics.ins-det), Nuclear & Particles Physics, Physical Sciences, 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics, Content (measure theory), lcsh:QC770-798, CONSTRUCTION MATERIALS
Abstract

LUX-ZEPLIN (LZ) is a second-generation direct dark matter experiment with spin-independent WIMP-nucleon scattering sensitivity above $1.4 \times 10^{-48}$ cm$^{2}$ for a WIMP mass of 40 GeV/c$^{2}$ and a 1000 d exposure. LZ achieves this sensitivity through a combination of a large 5.6 t fiducial volume, active inner and outer veto systems, and radio-pure construction using materials with inherently low radioactivity content. The LZ collaboration performed an extensive radioassay campaign over a period of six years to inform material selection for construction and provide an input to the experimental background model against which any possible signal excess may be evaluated. The campaign and its results are described in this paper. We present assays of dust and radon daughters depositing on the surface of components as well as cleanliness controls necessary to maintain background expectations through detector construction and assembly. Finally, examples from the campaign to highlight fixed contaminant radioassays for the LZ photomultiplier tubes, quality control and quality assurance procedures through fabrication, radon emanation measurements of major sub-systems, and bespoke detector systems to assay scintillator are presented., Comment: 45 pages (79 inc. tables), 7 figures, 9 tables

Published
2020
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32. Projected sensitivity of the LUX-ZEPLIN experiment to the 0νββ decay of Xe136

Author

Richard Rosero, D. R. Tronstad, David Leonard, X. Bai, J. Johnson, X. Liu, J. Busenitz, P. Brás, C. Rhyne, A. Cole, R. J. Gaitskell, R. Linehan, Eli Gibson, C. Levy, Sergey Burdin, R. C. Webb, A. Baxter, L. de Viveiros, A. Alqahtani, A. Monte, C. Ghag, N. Angelides, P. Sorensen, S. Gokhale, S. Shaw, Catarina Silva, J. Palmer, B. Lopez Paredes, T. J. Sumner, N. Marangou, A. Manalaysay, K. E. Boast, O. Jahangir, R. W. Schnee, S. Pal, M. E. Monzani, Yue Meng, D. Naim, I. Stancu, J. Liao, J. J. Wang, K. O’Sullivan, V. Bugaev, N. I. Chott, A. Khazov, P. Zarzhitsky, B. J. Mount, T. A. Shutt, Matthew Szydagis, J. Lin, H. N. Nelson, K. C. Oliver-Mallory, Wolfgang Lorenzon, Ross G. White, J.J. Silk, J. R. Bensinger, E. Leason, Benjamin Krikler, M. G. D. Gilchriese, E. Druszkiewicz, Laura Manenti, J. E. Y. Dobson, C. Carels, E. Mizrachi, C. Chan, Henrique Araujo, J. A. Morad, L. Kreczko, J. R. Watson, F.-T. Liao, A. Vaitkus, S. Kravitz, W. C. Taylor, P. Rossiter, H. J. Birch, D. Khaitan, K. Stifter, A. Kamaha, J. Bang, J. A. Nikoleyczik, D. Seymour, W. Turner, U. Utku, E. D. Fraser, Mani Tripathi, K. T. Lesko, C. Nedlik, A. Biekert, J. Balajthy, V. A. Kudryavtsev, S. Fiorucci, A. C. Kaboth, J. McLaughlin, C. M. Ignarra, C. R. Hall, F. L. H. Wolfs, R. Cabrita, Kareem Kazkaz, G. Rutherford, D. R. Tiedt, A. Harrison, M. Horn, J. Li, T. P. Biesiadzinski, C. D. Kocher, M. G. D. van der Grinten, K. J. Palladino, M. F. Marzioni, M. C. Carmona-Benitez, J. Kras, Michele Cascella, Carl W. Akerlof, H. Kraus, C. E. Dahl, T. Fruth, T. J. Anderson, A. Lindote, J. M. Lyle, Jilei Xu, B. Boxer, C. Nehrkorn, A. B.M.R. Sazzad, A. Tomás, E. K. Pease, Juhyeong Lee, Michael Schubnell, D. S. Akerib, L. Korley, K. Kamdin, S. Balashov, Ethan Bernard, P. Majewski, W. H. Lippincott, V. N. Solovov, X. Xiang, Daniel McKinsey, N. Parveen, Minfang Yeh, A. St. J. Murphy, M. Solmaz, Adam Bernstein, Robert A. Taylor, E. Morrison, D. Woodward, A. Naylor, T. J. Whitis, S. J. Haselschwardt, D. Q. Huang, M.I. Lopes, N. Swanson, W. Wang, P. A. Terman, S. R. Eriksen, R. L. Mannino, Antonin Vacheret, M. Arthurs, S. Luitz, G. Pereira, Richard J. Smith, T. K. Edberg, Q. Riffard, D. Temples, K. Pushkin, J. E. Armstrong, J. H. Buckley, J. Genovesi, M. Tan, E. H. Miller, A. Cottle, I. Olcina, A. Bhatti, S. A. Hertel, C. Loniewski, Elena Korolkova, A. Stevens, G. R. C. Rischbieter, F. Neves, Bjoern Penning, M. Timalsina, L. Tvrznikova, Henning Flaecher, S. Alsum, I. Khurana, J. Y.K. Hor, J. E. Cutter, J. Reichenbacher, W. Ji, A. Fan, Duncan Carlsmith, D. Santone, A. Nilima, and R. Liu

Subjects
Physics, 010308 nuclear & particles physics, Active volume, 0103 physical sciences, Analytical chemistry, 010306 general physics, 01 natural sciences, Sensitivity (electronics)
Abstract

Author(s): Akerib, DS; Akerlof, CW; Alqahtani, A; Alsum, SK; Anderson, TJ; Angelides, N; Araujo, HM; Armstrong, JE; Arthurs, M; Bai, X; Balajthy, J; Balashov, S; Bang, J; Baxter, A; Bensinger, J; Bernard, EP; Bernstein, A; Bhatti, A; Biekert, A; Biesiadzinski, TP; Birch, HJ; Boast, KE; Boxer, B; Bras, P; Buckley, JH; Bugaev, VV; Burdin, S; Busenitz, JK; Cabrita, R; Carels, C; Carlsmith, DL; Carmona-Benitez, MC; Cascella, M; Chan, C; Chott, NI; Cole, A; Cottle, A; Cutter, JE; Dahl, CE; De Viveiros, L; Dobson, JEY; Druszkiewicz, E; Edberg, TK; Eriksen, SR; Fan, A; Fiorucci, S; Flaecher, H; Fraser, ED; Fruth, T; Gaitskell, RJ; Genovesi, J; Ghag, C; Gibson, E; Gilchriese, MGD; Gokhale, S; Van Der Grinten, MGD; Hall, CR; Harrison, A; Haselschwardt, SJ; Hertel, SA; Hor, JYK; Horn, M; Huang, DQ; Ignarra, CM; Jahangir, O; Ji, W; Johnson, J; Kaboth, AC; Kamaha, AC; Kamdin, K; Kazkaz, K; Khaitan, D; Khazov, A; Khurana, I; Kocher, CD; Korley, L; Korolkova, EV; Kras, J; Kraus, H; Kravitz, S; Kreczko, L; Krikler, B; Kudryavtsev, VA; Leason, EA; Lee, J | Abstract: The LUX-ZEPLIN (LZ) experiment will enable a neutrinoless double β decay search in parallel to the main science goal of discovering dark matter particle interactions. We report the expected LZ sensitivity to Xe136 neutrinoless double β decay, taking advantage of the significant (g600 kg) Xe136 mass contained within the active volume of LZ without isotopic enrichment. After 1000 live-days, the median exclusion sensitivity to the half-life of Xe136 is projected to be 1.06×1026 years (90% confidence level), similar to existing constraints. We also report the expected sensitivity of a possible subsequent dedicated exposure using 90% enrichment with Xe136 at 1.06×1027 years.

Published
2020
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33. Hamiltonian and Alias-Free Hybrid Particle-Field Molecular Dynamics

Author

Michele Cascella and Sigbjørn Løland Bore

Subjects
Length scale, Hamiltonian mechanics, Physics, 010304 chemical physics, Alias, Computation, Gaussian, General Physics and Astronomy, FOS: Physical sciences, Computational Physics (physics.comp-ph), Condensed Matter - Soft Condensed Matter, 010402 general chemistry, Grid, 01 natural sciences, 0104 chemical sciences, symbols.namesake, Molecular dynamics, 0103 physical sciences, symbols, Soft Condensed Matter (cond-mat.soft), Statistical physics, Physical and Theoretical Chemistry, Hamiltonian (quantum mechanics), Physics - Computational Physics
Abstract

Hybrid particle-field molecular dynamics combines standard molecular potentials with density-field models into a computationally efficient methodology that is well-adapted for the study of mesoscale soft matter systems. Here, we introduce a new formulation based on filtered densities and a particle-mesh formalism that allows for Hamiltonian dynamics and alias-free force computation. This is achieved by introducing a length scale for the particle-field interactions independent of the numerical grid used to represent the density fields, enabling systematic convergence of the forces upon grid refinement. Our scheme generalizes the original particle-field molecular dynamics implementations presented in the literature, finding them as limit conditions. The accuracy of this new formulation is benchmarked by considering simple monoatomic systems described by the standard hybrid particle-field potentials. We find that by controlling the time step and grid size, conservation of energy and momenta, as well as disappearance of alias, is obtained. Increasing the particle-field interaction length scale permits the use of larger time steps and coarser grids. This promotes the use of multiple time step strategies over the quasi-instantaneous approximation, which is found to not conserve energy and momenta equally well. Finally, our investigations of the structural and dynamic properties of simple monoatomic systems show a consistent behavior between the present formulation and Gaussian core models.

Published
2020

34. Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents?

Author

Tatjana Škrbić, Michele Cascella, Giuseppe Milano, Achille Giacometti, Sigbjørn Løland Bore, Manuel Carrer, Carrer, M., Skrbic, T., Bore, S. Lo., Milano, G., Cascella, M., and Giacometti, A.

Subjects
Materials science, Cyclohexane, Adamantane, FOS: Physical sciences, Condensed Matter - Soft Condensed Matter, Neutron scattering, 010402 general chemistry, 01 natural sciences, Micelle, Article, Settore FIS/03 - Fisica della Materia, Molecular dynamics, chemistry.chemical_compound, Pulmonary surfactant, 0103 physical sciences, Materials Chemistry, Molecule, Physical and Theoretical Chemistry, Physics::Chemical Physics, 010303 astronomy & astrophysics, Phase diagram, 010304 chemical physics, Supercritical fluid, 0104 chemical sciences, Surfaces, Coatings and Films, Condensed Matter::Soft Condensed Matter, chemistry, Chemical physics, Soft Condensed Matter (cond-mat.soft), Self-assembly, Solvent effects
Abstract

We investigate the self-assembly process of a surfactant with inverted polarity in water and cyclohexane using both all-atom and coarse grained hybrid particle-field molecular dynamics simulations. Unlike conventional surfactants, the molecule under study, proposed in a recent experiment, is formed by a rigid and compact hydrophobic adamantane moiety, and a long and floppy triethylene glycol tail. In water, we report the formation of stable inverted micelles with the adamantane heads grouping together into a hydrophobic core, and the tails forming hydrogen bonds with water. By contrast, microsecond simulations do not provide evidence of stable micelle formation in cyclohexane. Validating the computational results by comparison with experimental diffusion constant and small-angle X-ray scattering intensity, we show that at laboratory thermodynamic conditions the mixture resides in the supercritical region of the phase diagram, where aggregated and free surfactant states co-exist in solution. Our simulations also provide indications about how to escape this region, to produce thermodynamically stable micellar aggregates., Comment: 14 pages, 10 Figures, accepted for publication (2020)

Published
2020
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35. Dispersion State Phase Diagram of Citrate-Coated Metallic Nanoparticles in Saline Solutions

Author

Michele Cascella, Sigbjørn Løland Bore, Giuseppina Tatulli, Sebastian Franco-Ulloa, Marco De Vivo, Mauro Moglianetti, and Pier Paolo Pompa

Subjects
Materials science, Science, General Physics and Astronomy, Nanoparticle, 02 engineering and technology, Molecular dynamics, 010402 general chemistry, 01 natural sciences, General Biochemistry, Genetics and Molecular Biology, Article, Nanoscience and technology, Structure prediction, Molecule, lcsh:Science, Multidisciplinary, Charge density, General Chemistry, 021001 nanoscience & nanotechnology, 0104 chemical sciences, Chemical physics, Ionic strength, Particle, lcsh:Q, Particle size, 0210 nano-technology, Dispersion (chemistry)
Abstract

The fundamental interactions underlying citrate-mediated chemical stability of metal nanoparticles, and their surface characteristics dictating particle dispersion/aggregation in aqueous solutions, are largely unclear. Here, we developed a theoretical model to estimate the stoichiometry of small, charged ligands (like citrate) chemisorbed onto spherical metallic nanoparticles and coupled it with atomistic molecular dynamics simulations to define the uncovered solvent-accessible surface area of the nanoparticle. Then, we integrated coarse-grained molecular dynamics simulations and two-body free energy calculations to define dispersion state phase diagrams for charged metal nanoparticles in a range of medium’s ionic strength, a known trigger for aggregation. Ultraviolet-visible spectroscopy experiments of citrate-capped nanocolloids validated our predictions and extended our results to nanoparticles up to 35 nm. Altogether, our results disclose a complex interplay between the particle size, its surface charge density, and the ionic strength of the medium, which ultimately clarifies how these variables impact colloidal stability., Citrate-stabilized metallic colloids are key materials towards chemosensing and catalysis applications. Here the authors introduce a new theoretical model to estimate how the stoichiometry of citrate molecules absorbed onto spherical metallic nanoparticles influences their aggregation phenomena.

Published
2020
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36. Measurement of the Gamma Ray Background in the Davis Cavern at the Sanford Underground Research Facility

Author

A. Biekert, V. A. Kudryavtsev, M. G. D. van der Grinten, C. M. Ignarra, Henrique Araujo, D. Seymour, E. Leason, B. Boxer, A. Naylor, J. McLaughlin, J. Y.K. Hor, A. Murphy, J. E. Cutter, J. Reichenbacher, C. R. Hall, G. Pereira, M. Horn, C. D. Kocher, K. Pushkin, X. Bai, J. Johnson, D. Q. Huang, H. Kraus, C. Carels, X. Liu, J. M. Lyle, T. K. Edberg, A. Lindote, T. Fruth, M. C. Carmona-Benitez, Q. Riffard, L. Kreczko, D. Woodward, M. F. Marzioni, T.M. Stiegler, Juhyeong Lee, T. P. Biesiadzinski, A. Cottle, A. Tomás, S. Balashov, W.T. Kim, F. Neves, K. E. Boast, A. B.M.R. Sazzad, L. Korley, K. Kamdin, Murdock Gilchriese, David Leonard, Robert A. Taylor, Catarina Silva, C. E. Dahl, M. E. Monzani, A. Angelides, D. Temples, P. Brás, M. Solmaz, A. Manalaysay, D. Khaitan, P. Majewski, E. Morrison, T. J. Whitis, Matthew Szydagis, J. Genovesi, J.P. Rodrigues, J. Busenitz, Benjamin Krikler, A. Fan, C. Rhyne, R. J. Gaitskell, J. E. Armstrong, A. Stevens, Ethan Bernard, Bjoern Penning, Michael Schubnell, J. H. Buckley, Ross G. White, I. Stancu, L. Tvrznikova, P.R. Scovell, Daniel McKinsey, W. Ji, K. J. Palladino, I. Olcina, J. A. Morad, H. N. Nelson, N. Marangou, J. A. Nikoleyczik, R. L. Mannino, Michele Cascella, Sergey Burdin, A. Baxter, C. Nedlik, C. Ghag, P. Rossiter, C. Chan, M.I. Lopes, E. K. Pease, V. Bugaev, S. Kravitz, V. N. Solovov, S. Gokhale, S. Alsum, Julie Harrison, K. C. Oliver-Mallory, J. R. Watson, C. Levy, E. H. Miller, F.-T. Liao, S. Luitz, J. Lin, J. Yin, A. Piepke, S. Hans, J. Liao, S. J. Haselschwardt, F. L. H. Wolfs, A. Nilima, S. Uvarov, G. Rutherford, D. R. Tiedt, J. Kras, R. Linehan, Laura Manenti, K. T. Lesko, D. Naim, B. J. Mount, D. S. Akerib, T. A. Shutt, J. J. Wang, J. E. Y. Dobson, L.D. Viveiros, C. Loniewski, S. Shaw, Wolfgang Lorenzon, Elena Korolkova, H. Flaecher, M. Timalsina, O. Jahangir, P. Sorensen, Yue Meng, W.H. Lippincott, A. Cole, K. Stifter, S. Fiorucci, P. A. Terman, R. Liu, Richard Rosero, R. C. Webb, Antonin Vacheret, M. Arthurs, A. Khazov, J.J. Silk, W. C. Taylor, J. Balajthy, A. C. Kaboth, B.L. Paredes, R. W. Schnee, S. Pal, G.R.C. Rischbieter, C. Nehrkorn, S. A. Hertel, E. Druszkiewicz, U. Utku, Mani Tripathi, J. Li, Carl W. Akerlof, Duncan Carlsmith, and Science and Technology Facilities Council (STFC)

Subjects
Physics - Instrumentation and Detectors, Dark matter, FOS: Physical sciences, Flux, chemistry.chemical_element, Cosmic ray, Astronomy & Astrophysics, 01 natural sciences, Physics, Particles & Fields, High Energy Physics - Experiment, Nuclear physics, High Energy Physics - Experiment (hep-ex), Lead shielding, Xenon, Gamma spectroscopy, 0103 physical sciences, 0201 Astronomical and Space Sciences, 010306 general physics, Underground, physics.ins-det, Low background, Physics, Science & Technology, Radiation, 010308 nuclear & particles physics, hep-ex, Gamma rays, Gamma ray, Astronomy and Astrophysics, Instrumentation and Detectors (physics.ins-det), Nuclear & Particles Physics, chemistry, Physical Sciences, 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics, Decay chain
Abstract

Deep underground environments are ideal for low background searches due to the attenuation of cosmic rays by passage through the earth. However, they are affected by backgrounds from $\gamma$-rays emitted by $^{40}$K and the $^{238}$U and $^{232}$Th decay chains in the surrounding rock. The LUX-ZEPLIN (LZ) experiment will search for dark matter particle interactions with a liquid xenon TPC located within the Davis campus at the Sanford Underground Research Facility, Lead, South Dakota, at the 4,850-foot level. In order to characterise the cavern background, in-situ $\gamma$-ray measurements were taken with a sodium iodide detector in various locations and with lead shielding. The integral count rates (0--3300~keV) varied from 596~Hz to 1355~Hz for unshielded measurements, corresponding to a total flux in the cavern of $1.9\pm0.4$~$\gamma~$cm$^{-2}$s$^{-1}$. The resulting activity in the walls of the cavern can be characterised as $220\pm60$~Bq/kg of $^{40}$K, $29\pm15$~Bq/kg of $^{238}$U, and $13\pm3$~Bq/kg of $^{232}$Th., Comment: 11 pages, 9 figures

Published
2020
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37. Hadron detection with a dual-readout fiber calorimeter

Author

Marco Fraternali, J. M. Hauptman, F. Li, Evelin Meoni, G. Ciapetti, Silvia Franchino, Alessandro Cardini, S. Ha, Richard Wigmans, Hyunghoon Kim, Gabriella Gaudio, Jong Moon Park, Sehwook Lee, Alan Sill, Michele Cascella, Roberto Ferrari, A. Lanza, Michele Livan, Suyong Choi, and Fabrizio Scuri

Subjects
Nuclear and High Energy Physics, Physics - Instrumentation and Detectors, Optical fiber, Proton, Physics::Instrumentation and Detectors, Hadron, FOS: Physical sciences, Electron, 01 natural sciences, High Energy Physics - Experiment, law.invention, Nuclear physics, High Energy Physics - Experiment (hep-ex), Pion, law, 0103 physical sciences, Detectors and Experimental Techniques, A fibers, Nuclear Experiment, 010306 general physics, physics.ins-det, Instrumentation, Leakage (electronics), Physics, hep-ex, 010308 nuclear & particles physics, Instrumentation and Detectors (physics.ins-det), High Energy Physics::Experiment, Beam energy, Particle Physics - Experiment
Abstract

In this paper, we describe measurements of the response functions of a fiber-based dual-readout calorimeter for pions, protons and multiparticle “jets” with energies in the range from 20 to 180 GeV. The calorimeter uses lead as absorber material and has a total mass of 1350 kg. It is complemented by leakage counters made of scintillating plastic, with a total mass of 500 kg. The effects of these leakage counters on the calorimeter performance are studied as well. In a separate section, we investigate and compare different methods to measure the energy resolution of a calorimeter. Using only the signals provided by the calorimeter, we demonstrate that our dual-readout calorimeter, calibrated with electrons, is able to reconstruct the energy of proton and pion beam particles to within a few percent at all energies. The fractional widths of the signal distributions for these particles ( σ∕E ) scale with the beam energy as 30%∕E , without any additional contributing terms. In this paper, we describe measurements of the response functions of a fiber-based dual- readout calorimeter for pions, protons and multiparticle "jets" with energies in the range from 10 to 180 GeV. The calorimeter uses lead as absorber material and has a total mass of 1350 kg. It is complemented by leakage counters made of scintillating plastic, with a total mass of 500 kg. The effects of these leakage counters on the calorimeter performance are studied as well. In a separate section, we investigate and compare different methods to measure the energy resolution of a calorimeter. Using only the signals provided by the calorimeter, we demonstrate that our dual-readout calorimeter, calibrated with electrons, is able to reconstruct the energy of proton and pion beam particles to within a few percent at all energies. The fractional widths of the signal distributions for these particles (sigma/E) scale with the beam energy as 30%/sqrt(E), without any additional contributing terms.

Published
2017
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38. Aggregation of lipid A variants: a hybrid particle-field model

Author

Michele Cascella, Denys E. S. Santos, Giuseppe Milano, Sigbjørn Løland Bore, Antonio De Nicola, Thereza A. Soares, G. J. Agur Sevink, De Nicola, A., Soares, T. A., Santos, D. E. S., Bore, S. L., Sevink, G. J. A., Cascella, M., and Milano, G.

Subjects
Acylation, Lipid Bilayers, Static Electricity, Biophysics, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, Biochemistry, Micelle, Lipid A, Molecular dynamics, Phase (matter), 0103 physical sciences, Gram-Negative Bacteria, Molecular Biology, Micelles, chemistry.chemical_classification, Ions, 010304 chemical physics, Vesicle, Bilayer, Water, 0104 chemical sciences, chemistry, Chemical physics, lipids (amino acids, peptides, and proteins), Counterion, Bacterial outer membrane, Dimerization
Abstract

Lipid A is one of the three components of bacterial lipopolysaccharides constituting the outer membrane of Gram-negative bacteria, and is recognized to have an important biological role in the inflammatory response of mammalians. Its biological activity is modulated by the number of acyl-chains that are present in the lipid and by the dielectric medium, i.e., the type of counter-ions, through electrostatic interactions. In this paper, we report on a coarse-grained model of chemical variants of Lipid A based on the hybrid particle-field/molecular dynamics approach (hPF-MD). In particular, we investigate the stability of Lipid A bilayers for two different hexa- and tetra-acylated structures. Comparing particle density profiles along bilayer cross-sections, we find good agreement between the hPF-MD model and reference all-atom simulation for both chemical variants of Lipid A. hPF-MD models of constituted bilayers composed by hexa-acylated Lipid A in water are stable within the simulation time. We further validate our model by verifying that the phase behavior of Lipid A/counterion/water mixtures is correctly reproduced. In particular, hPF-MD simulations predict the correct self-assembly of different lamellar and micellar phases from an initially random distribution of Lipid A molecules with counterions in water. Finally, it is possible to observe the spontaneous formation and stability of Lipid A vesicles by fusion of micellar aggregates.

Published
2020

39. HE-LHC: The High-Energy Large Hadron Collider Future Circular Collider Conceptual Design Report Volume 4

Author

Pushpalatha C Bhat, B. Seeber, C. Pagliarone, Marco Statera, Victor P. Goncalves, Daria Astapovych, W. Bartmann, S. Iwamoto, M. Mentink, Alessandro Tricoli, E. R. Bielert, Laurent Chevalier, Patrick Koppenburg, Marco Calviani, C. Montag, P. Spiller, Jan Uythoven, P. Di Nezza, G. Guillermo Canton, B. Sailer, Markus Elsing, Sara Khatibi, Luca Vecchi, Luigi Palumbo, J. P. Penttinen, T. Podzorny, Maneesh Kumar, J. M. Rifflet, C. Kotnig, Jean Zinn-Justin, Christopher B. Verhaaren, A. Chernoded, Alessandro Bertarelli, L. M. Tkachenko, C. Koeberl, P. J. Mallon, M. Takeuchi, W. Venturini Delsolaro, G. Lamanna, S. Weinzierl, J. Gao, W. Kaabi, David D'Enterria, D. Barna, Paolo Castelnovo, Rajat Gupta, Oliver Boine-Frankenheim, Adarsh Pyarelal, Andreas Salzburger, Tessa Charles, M.E. Biagini, O. Panella, M. Stuart, A. Kollegger, V. Garcia Diaz, Olcay Bolukbasi, Maurizio Pierini, H. Aksakal, Tord Riemann, Abhishek M. Iyer, V. Shiltsev, D. Buttazzo, J. Blümlein, Prateek Agrawal, L. Sestini, Martin Bauer, Felicitas Pauss, S. Fiorendi, F. Bossu, Marco Nardecchia, C. Leonidopoulos, Wojciech Kotlarski, A. Saba, I. Bautista-Guzmán, W. Hillert, Giorgio Ambrosio, T. Lehtinen, Michael Andrew Parker, Silvia Taroni, Gian F. Giudice, Ph. Lebrun, Johann A. Briffa, T. Risselada, Giuseppe Lerner, A. Lechner, L. S. Miralles, M. Kuze, J. M. Valet, P. S. B. Dev, S. Holleis, Ph. Schwemling, M. Biglietti, S. Banerjee, Thomas Schörner-Sadenius, A. Sanz Ull, V. Tikhomirov, S. Savelyeva, Jiayin Gu, D. Zhou, Federico Ravotti, S. A. Bogacz, Daniele Mirarchi, R. Tomás García, Yann Coadou, F. Yu, Y. Cai, T. Lari, F. Holdener, D. Shwartz, C. Bhat, Ramesh Gupta, Markus Klute, E. Palmieri, P. Collier, Branislav Sitar, Yves Sirois, Livio Fanò, S. Rojas-Torres, E. Locci, Ruben Garcia Alia, I. Božović Jelisavić, R. Chehab, J. A. Aguilar-Saavedra, M. Pasquali, A. Di Cicco, Bernhard Auchmann, Klaus Heinemann, Alessia Tricomi, D. Lucchesi, B. Haerer, M. Morrone, Paolo Giacomelli, Sonia Carra, A. Senol, Ivan Koop, Luca Silvestrini, Anna Stakia, Heather Gray, E. Skordis, A. D. Kovalenko, Paul Langacker, R. Li, Bernardo Bordini, R. Rata, Arjan Verweij, Shehu S. AbdusSalam, Andrey Karyukhin, U. van Rienen, Gianluigi Arduini, Bernhard Holzer, S. A. Nikitin, S. S. Kozub, Satoshi Mishima, B. Di Micco, S. Izquierdo Bermudez, N. Pukhaeva, Nigel Watson, F. Prino, Jean-Michel Sallese, Sotirios Vlachos, Alessandro Vicini, A. Valassi, Daniel Treille, F. Dordei, A. M. Fernandez Navarro, B. Dziewit, Marcello Abbrescia, J. M. Hauptman, I. Chaikovska, Paolo Giubellino, Michael J. Baker, V.V. Kashikhin, Friedrich Lackner, Filippo Sala, A. Langner, D. Pulikowski, H. Eriksson, Matteo Turri, Andrea Wulzer, M. Aiba, Lisa Borgonovi, I. Morozov, V. Haurylavets, J. F. Croteau, S. Boselli, L. A. Gonzalez Gomez, Claudia Tambasco, F. Mahmoudi, Sébastien Descotes-Genon, A. Luciani, Pavel Piminov, M. Varasteh, T. Herzig, Sandra Aumon, Cristina Bernini, Joseph Bramante, Roberta Arnaldi, G. Zick, Daniel Schulte, R. Santoro, Anna Kulesza, I. Turk Cakir, M. Nonis, Silvia Posada Arias, Livia Soffi, T. Wojtoń, E. Cennini, Florian Bauer, B. Rousset, J.-L. Grenard, C. Neubüser, Frederic Derue, Loukas Gouskos, Rainer Wallny, G. Calderini, M. Merk, M. Mühlegger, Roberto Cimino, M. Ramsey-Musolf, P. Rebello Teles, Mario Galanti, Mikhail Shaposhnikov, A. Andreazza, Maria Vittoria Garzelli, Masaya Ishino, José W. F. Valle, Colin Bernet, G. Velev, Cristina Botta, E. Fischer, J. Malclés, Giuseppe Montenero, Tripurari Srivastava, E. Renner, Shahnam Gorgi Zadeh, D. Cantore-Cavalli, Paul Laycock, J. Komppula, Simon C. Hopkins, Helmut Burkhardt, Eric Lancon, I. Aichinger, Andre Sznajder, F. Bordry, Massimo Giovannozzi, Aidan Robson, Anna Giunta, A. Carvalho, S. Farinon, Daniel Wollmann, M. Fouaidy, Martti Raidal, R. Gerard, Giovanni Volpini, U. Niedermayer, A. Alekou, Alexander J.G. Lunt, Vincenzo Cavasinni, Andrzej Siodmok, U. Kaya, Matthias Schott, Marumi Kado, S. A. Arsenyev, José Zurita, John Osborne, Patrick Meade, Gianmarco Bovone, G. Li, Klaus Schlenga, Antti Stenvall, D. Duellmann, Werner Riegler, I. Garzia, Yasuyuki Okumura, G. Pikurs, F. Maltoni, Massimo Sorbi, M. Arzeo, B. Strauss, Y. W. Baek, Mauro Chiesa, K. Ilyina-Brunner, Javier L. Albacete, R. Farinelli, C. Pes, Nicolas Morange, S. M. Zernov, U. Wagner, Emmanuelle Perez, G. G. Da Silveira, J. Neundorf, Néstor Armesto, T. Hahn, Roman N. Lee, Roderik Bruce, B. Y. Sharkov, T. du Pree, G. Cibinetto, Evelin Meoni, R. Rinaldesi, James A. Ellison, Radim Slovak, Silvia Franchino, Mikko Laine, T. Pugnat, S. P. Das, Yuji Enari, Emanuela Barzi, Cihan Bayindir, R. Boels, Jana Faltova, M. Moreno Llácer, Scott A. Yost, Michael Spannowsky, Florian Burkart, Marcin Chrzaszcz, K. Suzuki, Luca Trentadue, S. Masciocchi, Gilad Perez, Steve Peggs, K. Sugita, Eleonora Belli, Carmine Senatore, K. Y. Oyulmaz, Aldo Deandrea, Irakli Minashvili, Desmond P. Barber, M. I. Martínez-Hernández, A. Apyan, S. Petracca, Mikael Chala, Urs Achim Wiedemann, T. Sian, Olivier Deschamps, R. Monge, G. Avrillaud, Jan Kieseler, Hubert Spiesberger, J. Maitre, G. D. Shirkov, M. Hofer, Emanuela Sirtori, Sinan Kuday, Kirill Skovpen, Sara Casalbuoni, Johann Usovitsch, N. Chen, G. Tejeda-Muñoz, F. Bellini, E. Chyhyrynets, Michael Stöger-Pollach, M. Vogel, J. G. Mendes Saraiva, A. Rivetti, M. Podeur, Luc Poggioli, V. A. Gromov, R. Sirvinskaite, S. B. Leith, Giancarlo D'Ambrosio, Tony Price, Philippe Mermod, Rabindra N. Mohapatra, T. Mitshuhashi, Koji Terashi, Leonel Ferreira, L. Vale Silva, N. Muchnoi, J. L. Stanyard, Thomas Marriott-Dodington, A. Andriatis, Oleg Solovyanov, A. Daljevec, A. Butterworth, S. Myers, D. Chanal, Tatiana Pieloni, M. Rodríguez-Cahuantzi, G. Nardini, D. Boscherini, Kazuhito Ohmi, James Molson, S. Kowalski, Christoph Haberstroh, Martin Aleksa, K. Kershaw, M. Mulder, Leonid Rivkin, G. Vorotnikov, Luigi Salvatore Esposito, J. Kalinowski, Michele Cascella, Francesco Giffoni, Alessandro Polini, Georges Azuelos, M. Prioli, Wolfgang Altmannshofer, S. K. Patra, H. J. He, J. J. Aguilera-Verdugo, Hannu Paukkunen, P. Chomaz, Shoji Asai, Nicolas Magnin, Gavin P. Salam, R. Wang, F. Avino, Alexander Romanenko, A. Rossi, Steve Muanza, Richard Ruiz, Dmitry Teytelman, S. Klöppel, S. Atieh, M. Mohammadi Najafabadi, L. Apolinario, Andrea Tesi, M. Maggiora, A. Falkowski, Janusz Gluza, M. Sauvain, Hamzeh Khanpour, S. Chance, Ansgar Denner, Ma. Greco, Andreas Papaefstathiou, Manuela Boscolo, Joydeep Chakrabortty, E. Franco, R. R. Bosley, G. Peón, Fred Olness, Simone Alioli, Andrea Gaddi, M. K. Sullivan, M. Segreti, M. Panareo, Florian Goertz, Z. G. Zhao, H. Chanal, O. Martin, P. Azzurri, Agnieszka Chmielinska, M. Kordiaczyńska, O. Brunner, J. Von Ahnen, Jose Santiago, K. Foraz, Y. Alexahin, Marcello Mannelli, Christian Schwanenberger, S. Ganjour, Simone Marzani, T. M. Taylor, S. Di Vita, J. Womersley, I. Karpov, Valentina Morretta, Saverio D'Auria, Patrick Draper, B. Hacışahinoğlu, E. Gorini, Andrew J. Long, S. La Mendola, G. Zevi Dell Porta, I. Abdyukhanov, M. Cobal, Luca Marzola, E. Rochepault, A. Kusina, German Rodrigo, R. Schmidt, Jan Steggemann, E. Premat, P. Slavich, F. Gianotti, P. Jarry, Ram Krishna Dewanjee, L. Felsberger, T. Martinez, A. Niemi, Jürgen Reuter, P. A. Bruckman de Renstrom, Ryu Sawada, J. T. Childers, Gelsomina Catalano, P. Barjhoux, O. R. Blanco-García, Pilar Hernández, H. Correia-Rodrigues, V. Ippolito, S. De Curtis, Juan Rojo, Ayberk Yilmaz, S. Baird, Morteza Khatiri Yanehsari, Enrico Scomparin, Daniel Appelö, J. Kozaczuk, Matthew Jones, B. Caiffi, C. Del Bo, Susanna Guiducci, Giuliano Panico, M. Knecht, J. Coupard, M. Ciuchini, H. Kritscher, Claire Gwenlan, P. Costa Pinto, Thibaut Lefèvre, N. Bellegarde, Christian Scheuerlein, P. Ferreira da Silva, M. Verducci, X. Ruan, H. Pikhartova, Juan M. O'Callaghan, Kazuro Furukawa, D. Saez de Jauregui, Maria Rescigno, Stephan Eisenhardt, Andrea Dainese, Z. Drásal, G. H. Corral, J. M. Camalich, John Ellis, E. Gabrielli, L. Rumyantsev, A. Caliskan, K. Brunner, K. Tang, P. Sopicki, J. Fan, Marcin Kucharczyk, S. Gorgi Zadeh, Carlos A. Salgado, Simone Bologna, Y. Muttoni, A. Chancé, Patrick Jenny, Mark Boland, G. Yang, G. Wilkinson, Roger J. Hernández-Pinto, M. Novák, Gennady Stupakov, E. Jensen, Lance D. Cooley, Torbjörn Sjöstrand, S. Su, Matthew Luzum, J. Casas, Per Osland, T. Robens, Oscar A. Sampayo, Evgeny Levichev, P. N. Ratoff, G. Rolandi, M. A. Valdivia Garcia, Anthony Keith Morley, L. van Riesen-Haupt, A. Sublet, M. A. Mazzoni, J.L. Gutierrez, A. Abramov, Abbas Kenan Ciftci, A. Provino, L. Delle Rose, John Fox, Barry M. Dillon, V. Smirnov, G. N. Taylor, Anke-Susanne Müller, C. Pira, Fulvio Piccinini, A. Faus-Golfe, Pietro Antonioli, S. Sanfilippo, Julien Cogan, A. Ribon, Andrew Hutton, Frank Zimmermann, Lev Dudko, Erez Etzion, J. Polinski, G. Bencivenni, M. Gil Costa, L. K. Gladilin, Yannis Papaphilippou, Michael Spira, Maria Paola Lombardo, M. Fiascaris, Darius A. Faroughy, S. O. Kara, Peter Braun-Munzinger, A. Wohlfahrt, A. A. Krasnov, S.A. Gourlay, W. Da Silva, Jacqueline Keintzel, Radja Boughezal, Renat Sadykov, L. R. Sulak, Valentin V. Khoze, T. Tydecks, S. Puławski, Daniel de Florian, Pedro Schwaller, A. Akay, Nicola Serra, Sukanta Dutta, Christophe Royon, Alessandro Ricci, A. Kuendig, C. G. Honorato, K. Kołodziej, L. Deniau, Michael Kramer, J. Ferradas Troitino, A. Arbey, A. M. Staśto, Marcel Demarteau, Ralph Aßmann, O. Grimm, D. Forkel-Wirth, Owain Rhodri Jones, A. M. Kolano, G. Chiarello, William Trischuk, Andrea Dell'Acqua, Elisabetta Gallo, H. Song, Frank Petriello, N. Ibarrola, C. Colldelram, A. I. Ryazanov, A. Meier, Phillip Allport, J. de Blas, S. Chattopadhyay, Massimo Florio, X. Jiang, Bertrand Baudouy, T. Otto, Tevong You, Christoph Englert, Roberto Pittau, G. M. Bilei, Matthew McCullough, N. S. Ramírez-Uribe, J. Charles, Amalia Ballarino, Federico Antinori, A. V. Kotwal, P. Le Guen, Berndt Müller, Chiara Roda, Xavier Buffat, D. K. Hong, Matthias Liepe, G. Gorine, V. A. Okorokov, D. Bozzini, N. Simand, Giuseppe Francesco Tartarelli, C. Marquet, R. Contino, A. M. Teixeira, R. Trant, Roberto Losito, M. Quispe, Valery I. Telnov, Helga Timko, D. Lissauer, Giulio Aielli, Giorgio Chiarelli, M. J. Baldwin, A. Winter, X. Sarasola, E. E. Boos, Aleandro Nisati, Cedric Garion, Monica D'Onofrio, S. M. Gascon-Shotkin, Daniele Barducci, G. Rosaz, Nathaniel Craig, L. D’Aloia Schwartzentruber, A. Falou, A. Henriques, Tobias Hurth, Michael Eisterer, Andreas Grau, Austin Ball, D. Delikaris, P. A. McIntosh, E. Graverini, Kadri Ozdemir, F. Valchkova, Marco Zanetti, Guenakh Mitselmakher, S. Albergo, Peter Levai, Caterina Vernieri, F. Stivanello, Michael Barnes, Henri Bachacou, Daniel Fournier, L. T. Wang, D. Boutin, S. Moretti, B. Riemann, Michael Murray, Aleksandr Azatov, C. T. A. Cook, Valentina Maria Cairo, J. B. De Vivie De Regie, H. Schmickler, M. Schenk, Georgios Voutsinas, André Schöning, S. G. Bondarenko, Giorgio Bellomo, Andrei Seryi, Jane Nachtman, Clement Helsens, E. De Lucia, Jakob Salfeld-Nebgen, Lorenzo Pezzotti, Z. Townsend, B. Dalena, Mogens Dam, Yasar Onel, Yi-Ming Zhong, B. Curé, A. A. Kolomiets, A. M. Valente-Feliciano, Laurette Ponce, David Olivier Jamin, P. Krkotic, Alexandre Louzguiti, Marina Putti, Holger Podlech, Petr Volkov, M. Angelucci, F. Duval, I. Hiekkanen, W. M. Yao, Giancarlo Ferrera, C. Lorin, Y. Dydyshka, Kurt R. Peters, Gergely Gabor Barnafoldi, V. Vysotsky, V. Arı, E. Pilicer, M. Chamizo-Llatas, G. Kuhlmann, Hans Quack, R. Valizadeh, Tiina Salmi, Thomas Kramer, Adam Jeff, A. Abada, J. M. Duval, J. Abelleira Fernandez, A. Leveratto, E. Tal Hod, X. Wu, Laurent Serin, Sarah Aull, Samuele Mariotto, A. Poiron, Sabine Riemann, P. Selva, V. I. Pantsyrny, Gianluca Valentino, K. Kahle, S. Aune, K. Potamianos, Eros Cazzato, M. Giovannetti, Petr Mandrik, S. Sidorov, F. Collamati, Simone Gilardoni, S. Bertolucci, Alexander V. Zlobin, Mehmet Sahin, Marco Delmastro, G. Aydın, A. Doblhammer, Alan S. Cornell, S. J. De Jong, M. Caccia, M. Lueckhof, P. Sollander, Mauro Taborelli, J. Shelton, Frank Gerigk, Robert Rimmer, Ayres Freitas, Pierluigi Bruzzone, Brajesh K. Singh, K. Keppel, N. Alipour Tehrani, C. Prasse, Louis Rinolfi, Emma Slade, W. Flieger, Alexey Dudarev, H. J. Yang, T. Köttig, L. Mether, C. Weiland, Andrea Malagoli, Sunghoon Jung, F. Conventi, I. Tropin, G. H. A. Viehhauser, Tomas Davidek, Y. O. Günaydin, Daniel Andreas Britzger, F. Toral, James John Brooke, R. Steerenberg, G. Morello, Mauro Migliorati, Alexej Grudiev, C. Tetrel, Wolfgang Höfle, J. V. Minervini, L. García Tabarés, V. Yermolchik, Claude Guyot, D. Guadagnoli, Giorgio Vallone, N. De Filippis, Oleksii Beznosov, P. Charitos, N. Schwerg, Ahmed Hammad, P. Manil, F. Niccoli, Lydia Iconomidou-Fayard, R. Aleksan, K. Hahn, P. Meridiani, Peter Skands, Tobias Golling, Lucio Rossi, G. Gobbi, Michael Hance, A. J. Barr, V. Del Duca, V. Guzey, M. Pont, Michele Selvaggi, Oliver Brüning, J. Barreiro Guimarães da Costa, A. Drago, Y. Zhang, Giovanni Punzi, Viktor Matveev, Anadi Canepa, Clemens Lange, B. L. Militsyn, Martijn Mulders, Max Klein, V. D’Auria, M. Mylona, Valeria Braccini, S. DasBakshi, David Calvet, Sophia Borowka, David Marzocca, S. Jadach, A. A. Pankov, Christophe Ochando, A. A. Tudora, I. Masina, Jure Zupan, A. Preinerstorfer, Benjamin Fuks, H. K. Soltveit, G. Rolando, E.E. Perepelkin, T. G. Rizzo, Saleh Sultansoy, Federico Roncarolo, K. Elsener, R. Q. Pan, P. Zhuang, David Attié, Jac Perez, K. Kravalis, F. Anulli, V. Ruhlmann-Kleider, S. Malvezzi, Steffen A. Bass, E. La Francesca, Heinz Pernegger, K. Grzanka, M. T. Tiirakari, Alberto Ventura, Alessandro Cerri, Marco Peruzzi, Eric Montesinos, O. Etisken, F. Grancagnolo, S. Kartal, H. Humer, Oliver Fischer, M. Primavera, Marco Toliman Lucchini, P. Vedrine, Felix Kling, M. Altınlı, Sergio Calatroni, C. Han, Olivier Leroy, R. T. D’Agnolo, N. Klinkenberg, A. Audurier, Tatsushi Nakamoto, Ali Bozbey, Bernd A. Kniehl, Carl J. Debono, I. P. J. Shipsey, Gregorio Bernardi, Paolo Nason, William James Fawcett, J. M. Jiménez, D. Denisov, M. Serluca, David Curtin, Arif Akhundov, M. García Pérez, Iacopo Vivarelli, Emanuele Bacchiocchi, Markus Zerlauth, Julia Hrdinka, F. Butin, F. Müller, D. Tikhonov, Jorg Wenninger, A. Kilic, Fabrizio Ferro, J. Tanaka, S. A. Antipov, Miroslav Atanasov, S. Kuttimalai, A. Y. Starikov, F. R. Blánquez, S. V. Furuseth, G. Gaudio, L. Malgeri, J. Curti, B. Turbiarz, S. Li, A. Romanov, Costas G. Papadopoulos, Brennan Goddard, Frank Krauss, Lidija Zivkovic, Toms Torims, Michaela Lackner, D. A. Lyubimtsev, G. Borghello, J. F. Grosse-Oetringhaus, A. Bogomyagkov, H. Duran Yildiz, N. Foppiani, Arthur Schaffer, J. Zhou, D. Liberati, Vincenzo Guidi, Naeem A. Tahir, M. Besançon, Daniel Schoerling, Joe Incandela, Giacomo Polesello, O. Cakir, I. Ruehl, Ruggero Vaglio, Z. 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Zurita, J, Işık Üniversitesi, Mühendislik Fakültesi, İnşaat Mühendisliği Bölümü, Işık University, Faculty of Engineering, Department of Civil Engineering, Bayındır, Cihan, Universitat Politècnica de Catalunya. Departament de Teoria del Senyal i Comunicacions, Universitat Politècnica de Catalunya. RF&MW - Grup de Recerca de sistemes, dispositius i materials de RF i microones, Abada A., Abbrescia M., AbdusSalam S.S., Abdyukhanov I., Abelleira Fernandez J., Abramov A., Aburaia M., Acar A.O., Adzic P.R., Agrawal P., Aguilar-Saavedra J.A., Aguilera-Verdugo J.J., Aiba M., Aichinger I., Aielli G., Akay A., Akhundov A., Aksakal H., Albacete J.L., Albergo S., Alekou A., Aleksa M., Aleksan R., Alemany Fernandez R.M., Alexahin Y., Alia R.G., Alioli S., Alipour Tehrani N., Allanach B.C., Allport P.P., Altinli M., Altmannshofer W., Ambrosio G., Amorim D., Amstutz O., Anderlini L., Andreazza A., Andreini M., Andriatis A., Andris C., Andronic A., Angelucci M., Antinori F., Antipov S.A., Antonelli M., Antonello M., Antonioli P., Antusch S., Anulli F., Apolinario L., Apollinari G., Apollonio A., Appelo D., Appleby R.B., Apyan A., Arbey A., Arbuzov A., Arduini G., Ari V., Arias S., Armesto N., Arnaldi R., Arsenyev S.A., Arzeo M., Asai S., Aslanides E., Assmann R.W., Astapovych D., Atanasov M., Atieh S., Attie D., Auchmann B., Audurier A., Aull S., Aumon S., Aune S., Avino F., Avrillaud G., Aydin G., Azatov A., Azuelos G., Azzi P., Azzolini O., Azzurri P., Bacchetta N., Bacchiocchi E., Bachacou H., Baek Y.W., Baglin V., Bai Y., Baird S., Baker M.J., Baldwin M.J., Ball A.H., Ballarino A., Banerjee S., Barber D.P., Barducci D., Barjhoux P., Barna D., Barnafoldi G.G., Barnes M.J., Barr A., Barranco Garcia J., Barreiro Guimaraes da Costa J., Bartmann W., Baryshevsky V., Barzi E., Bass S.A., Bastianin A., Baudouy B., Bauer F., Bauer M., Baumgartner T., Bautista-Guzman I., Bayindir C., Beaudette F., Bedeschi F., Beguin M., Bellafont I., Bellagamba L., Bellegarde N., Belli E., Bellingeri E., Bellini F., Bellomo G., Belomestnykh S., Bencivenni G., Benedikt M., Bernardi G., Bernardi J., Bernet C., Bernhardt J.M., Bernini C., Berriaud C., Bertarelli A., Bertolucci S., Besana M.I., Besancon M., Beznosov O., Bhat P., Bhat C., Biagini M.E., Biarrotte J.-L., Bibet Chevalier A., Bielert E.R., Biglietti M., Bilei G.M., Bilki B., Biscari C., Bishara F., Blanco-Garcia O.R., Blanquez F.R., Blekman F., Blondel A., Blumlein J., Boccali T., Boels R., Bogacz S.A., Bogomyagkov A., Boine-Frankenheim O., Boland M.J., Bologna S., Bolukbasi O., Bomben M., Bondarenko S., Bonvini M., Boos E., Bordini B., Bordry F., Borghello G., Borgonovi L., Borowka S., Bortoletto D., Boscherini D., Boscolo M., Boselli S., Bosley R.R., Bossu F., Botta C., Bottura L., Boughezal R., Boutin D., Bovone G., Bozovic Jelisavic I., Bozbey A., Bozzi C., Bozzini D., Braccini V., Braibant-Giacomelli S., Bramante J., Braun-Munzinger P., Briffa J.A., Britzger D., Brodsky S.J., Brooke J.J., Bruce R., Bruckman De Renstrom P., Bruna E., Bruning O., Brunner O., Brunner K., Bruzzone P., Buffat X., Bulyak E., Burkart F., Burkhardt H., Burnet J.-P., Butin F., Buttazzo D., Butterworth A., Caccia M., Cai Y., Caiffi B., Cairo V., Cakir O., Calaga R., Calatroni S., Calderini G., Calderola G., Caliskan A., Calvet D., Calviani M., Camalich J.M., Camarri P., Campanelli M., Camporesi T., Canbay A.C., Canepa A., Cantergiani E., Cantore-Cavalli D., Capeans M., Cardarelli R., Cardella U., Cardini A., Carloni Calame C.M., Carra F., Carra S., Carvalho A., Casalbuoni S., Casas J., Cascella M., Castelnovo P., Castorina G., Catalano G., Cavasinni V., Cazzato E., Cennini E., Cerri A., Cerutti F., Cervantes J., Chaikovska I., Chakrabortty J., Chala M., Chamizo-Llatas M., Chanal H., Chanal D., Chance S., Chance A., Charitos P., Charles J., Charles T.K., Chattopadhyay S., Chehab R., Chekanov S.V., Chen N., Chernoded A., Chetvertkova V., Chevalier L., Chiarelli G., Chiarello G., Chiesa M., Chiggiato P., Childers J.T., Chmielinska A., Cholakian A., Chomaz P., Chorowski M., Chou W., Chrzaszcz M., Chyhyrynets E., Cibinetto G., Ciftci A.K., Ciftci R., Cimino R., Ciuchini M., Clark P.J., Coadou Y., Cobal M., Coccaro A., Cogan J., Cogneras E., Collamati F., Colldelram C., Collier P., Collot J., Contino R., Conventi F., Cook C.T.A., Cooley L., Corcella G., Cornell A.S., Corral G.H., Correia-Rodrigues H., Costanza F., Costa Pinto P., Couderc F., Coupard J., Craig N., Crespo Garrido I., Crivellin A., Croteau J.F., Crouch M., Cruz Alaniz E., Cure B., Curti J., Curtin D., Czech M., Dachauer C., D'Agnolo R.T., Daibo M., Dainese A., Dalena B., Daljevec A., Dallapiazza W., D'Aloia Schwartzentruber L., Dam M., D'Ambrosio G., Das S.P., DasBakshi S., da Silva W., da Silveira G.G., D'Auria V., D'Auria S., David A., Davidek T., Deandrea A., de Blas J., Debono C.J., De Curtis S., De Filippis N., de Florian D., Deghaye S., de Jong S.J., Del Bo C., Del Duca V., Delikaris D., Deliot F., Dell'Acqua A., Delle Rose L., Delmastro M., De Lucia E., Demarteau M., Denegri D., Deniau L., Denisov D., Denizli H., Denner A., d'Enterria D., de Rijk G., De Roeck A., Derue F., Deschamps O., Descotes-Genon S., Dev P.S.B., de Vivie de Regie J.B., Dewanjee R.K., Di Ciaccio A., Di Cicco A., Dillon B.M., Di Micco B., Di Nezza P., Di Vita S., Doblhammer A., Dominjon A., D'Onofrio M., Dordei F., Drago A., Draper P., Drasal Z., Drewes M., Duarte L., Dubovyk I., Duda P., Dudarev A., Dudko L., Duellmann D., Dunser M., du Pree T., Durante M., Duran Yildiz H., Dutta S., Duval F., Duval J.M., Dydyshka Y., Dziewit B., Eisenhardt S., Eisterer M., Ekelof T., El Khechen D., Ellis S.A., Ellis J., Ellison J.A., Elsener K., Elsing M., Enari Y., Englert C., Eriksson H., Eskola K.J., Esposito L.S., Etisken O., Etzion E., Fabbricatore P., Falkowski A., Falou A., Faltova J., Fan J., Fano L., Farilla A., Farinelli R., Farinon S., Faroughy D.A., Fartoukh S.D., Faus-Golfe A., Fawcett W.J., Felici G., Felsberger L., Ferdeghini C., Fernandez Navarro A.M., Fernandez-Tellez A., Ferradas Troitino J., Ferrara G., Ferrari R., Ferreira L., Ferreira da Silva P., Ferrera G., Ferro F., Fiascaris M., Fiorendi S., Fiorio C., Fischer O., Fischer E., Flieger W., Florio M., Fonnesu D., Fontanesi E., Foppiani N., Foraz K., Forkel-Wirth D., Forte S., Fouaidy M., Fournier D., Fowler T., Fox J., Francavilla P., Franceschini R., Franchino S., Franco E., Freitas A., Fuks B., Furukawa K., Furuseth S.V., Gabrielli E., Gaddi A., Galanti M., Gallo E., Ganjour S., Gao J., Garcia Diaz V., Garcia Perez M., Garcia Tabares L., Garion C., Garzelli M.V., Garzia I., Gascon-Shotkin S.M., Gaudio G., Gay P., Ge S.-F., Gehrmann T., Genest M.H., Gerard R., Gerigk F., Gerwig H., Giacomelli P., Giagu S., Gianfelice-Wendt E., Gianotti F., Giffoni F., Gilardoni S.S., Gil Costa M., Giovannetti M., Giovannozzi M., Giubellino P., Giudice G.F., Giunta A., Gladilin L.K., Glukhov S., Gluza J., Gobbi G., Goddard B., Goertz F., Golling T., Goncalves V.P., Goncalo R., Gonzalez Gomez L.A., Gorgi Zadeh S., Gorine G., Gorini E., Gourlay S.A., Gouskos L., Grancagnolo F., Grassellino A., Grau A., Graverini E., Gray H.M., Greco M., Grenard J.-L., Grimm O., Grojean C., Gromov V.A., Grosse-Oetringhaus J.F., Grudiev A., Grzanka K., Gu J., Guadagnoli D., Guidi V., Guiducci S., Guillermo Canton G., Gunaydin Y.O., Gupta R., Gupta R.S., Gutierrez J., Gutleber J., Guyot C., Guzey V., Gwenlan C., Haberstroh C., Hacisahinoglu B., Haerer B., Hahn K., Hahn T., Hammad A., Han C., Hance M., Hannah A., Harris P.C., Hati C., Haug S., Hauptman J., Haurylavets V., He H.-J., Hegglin A., Hegner B., Heinemann K., Heinemeyer S., Helsens C., Henriques A., Hernandez P., Hernandez-Pinto R.J., Hernandez-Sanchez J., Herzig T., Hiekkanen I., Hillert W., Hoehn T., Hofer M., Hofle W., Holdener F., Holleis S., Holzer B., Hong D.K., Honorato C.G., Hopkins S.C., Hrdinka J., Hug F., Humann B., Humer H., Hurth T., Hutton A., Iacobucci G., Ibarrola N., Iconomidou-Fayard L., Ilyina-Brunner K., Incandela J., Infantino A., Ippolito V., Ishino M., Islam R., Ita H., Ivanovs A., Iwamoto S., Iyer A., Izquierdo Bermudez S., Jadach S., Jamin D.O., Janot P., Jarry P., Jeff A., Jenny P., Jensen E., Jensen M., Jiang X., Jimenez J.M., Jones M.A., Jones O.R., Jowett J.M., Jung S., Kaabi W., Kado M., Kahle K., Kalinovskaya L., Kalinowski J., Kamenik J.F., Kannike K., Kara S.O., Karadeniz H., Karaventzas V., Karpov I., Kartal S., Karyukhin A., Kashikhin V., Katharina Behr J., Kaya U., Keintzel J., Keinz P.A., Keppel K., Kersevan R., Kershaw K., Khanpour H., Khatibi S., Khatiri Yanehsari M., Khoze V.V., Kieseler J., Kilic A., Kilpinen A., Kim Y.-K., Kim D.W., Klein U., Klein M., Kling F., Klinkenberg N., Kloppel S., Klute M., Klyukhin V.I., Knecht M., Kniehl B., Kocak F., Koeberl C., Kolano A.M., Kollegger A., Kolodziej K., Kolomiets A.A., Komppula J., Koop I., Koppenburg P., Koratzinos M., Kordiaczynska M., Korjik M., Kortner O., Kostka P., Kotlarski W., Kotnig C., Kottig T., Kotwal A.V., Kovalenko A.D., Kowalski S., Kozaczuk J., Kozlov G.A., Kozub S.S., Krainer A.M., Kramer T., Kramer M., Krammer M., Krasnov A.A., Krauss F., Kravalis K., Kretzschmar L., Kriske R.M., Kritscher H., Krkotic P., Kroha H., Kucharczyk M., Kuday S., Kuendig A., Kuhlmann G., Kulesza A., Kumar M., Kusina A., Kuttimalai S., Kuze M., Kwon T., Lackner F., Lackner M., La Francesca E., Laine M., Lamanna G., La Mendola S., Lancon E., Landsberg G., Langacker P., Lange C., Langner A., Lankford A.J., Lansberg J.P., Lari T., Laycock P.J., Lebrun P., Lechner A., Lee K., Lee S., Lee R., Lefevre T., Le Guen P., Lehtinen T., Leith S.B., Lenzi P., Leogrande E., Leonidopoulos C., Leon-Monzon I., Lerner G., Leroy O., Lesiak T., Levai P., Leveratto A., Levichev E., Li G., Li S., Li R., Liberati D., Liepe M., Lissauer D.A., Liu Z., Lobko A., Locci E., Logothetis Agaliotis E., Lombardo M.P., Long A.J., Lorin C., Losito R., Louzguiti A., Low I., Lucchesi D., Lucchini M.T., Luciani A., Lueckhof M., Lunt A.J.G., Luzum M., Lyubimtsev D.A., Maggiora M., Magnin N., Mahmoud M.A., Mahmoudi F., Maitre J., Makarenko V., Malagoli A., Malcles J., Malgeri L., Mallon P.J., Maltoni F., Malvezzi S., Malyshev O.B., Mancinelli G., Mandrik P., Manfrinetti P., Mangano M., Manil P., Mannelli M., Marchiori G., Marhauser F., Mariani V., Marinozzi V., Mariotto S., Marquard P., Marquet C., Marriott-Dodington T., Martin R., Martin O., Martin Camalich J., Martinez T., Martinez Bruzual H., Martinez-Hernandez M.I., Martins D.E., Marzani S., Marzocca D., Marzola L., Masciocchi S., Masina I., Massimiliano A., Massironi A., Masubuchi T., Matveev V.A., Mazzoni M.A., McCullough M., McIntosh P.A., Meade P., Medina L., Meier A., Meignan J., Mele B., Mendes Saraiva J.G., Menez F., Mentink M., Meoni E., Meridiani P., Merk M., Mermod P., Mertens V., Mether L., Metral E., Migliorati M., Milanese A., Milardi C., Milhano G., Militsyn B.L., Millet F., Minashvili I., Minervini J.V., Miralles L.S., Mirarchi D., Mishima S., Missiaen D.P., Mitselmakher G., Mitshuhashi T., Mnich J., Mohammadi Najafabadi M., Mohapatra R.N., Mokhov N., Molson J.G., Monge R., Montag C., Montagna G., Monteil S., Montenero G., Montesinos E., Moortgat F., Morange N., Morello G., Moreno Llacer M., Moretti M., Moretti S., Morley A.K., Moros A., Morozov I., Morretta V., Morrone M., Mostacci A., Muanza S., Muchnoi N., Muhlegger M., Mulder M., Mulders M., Muller B., Muller F., Muller A.-S., Munilla J., Murray M.J., Muttoni Y., Myers S., Mylona M., Nachtman J., Nakamoto T., Nardecchia M., Nardini G., Nason P., Nergiz Z., Nesterenko A.V., Netto J.A., Nettstrater A., Neubuser C., Neundorf J., Niccoli F., Nicrosini O., Nie Y., Niedermayer U., Niedziela J., Niemi A., Nikitin S.A., Nisati A., No J.M., Nonis M., Nosochkov Y., Novak M., Novokhatski A., O'Callaghan J.M., Ochando C., Ogur S., Ohmi K., Oide K., Okorokov V.A., Okumura Y., Oleari C., Olness F.I., Onel Y., Ortino M., Osborne J., Osland P., Otto T., Oyulmaz K.Y., Ozansoy A., Ozcan V., Ozdemir K., Pagliarone C.E., Pais da Silva H.F., Palmieri E., Palumbo L., Pampaloni A., Pan R.-Q., Panareo M., Panella O., Panico G., Panizzo G., Pankov A.A., Pantsyrny V., Papadopoulos C.G., Papaefstathiou A., Papaphilippou Y., Parker M.A., Parma V., Pasquali M., Patra S.K., Patterson R., Paukkunen H., Pauss F., Peggs S., Penttinen J.-P., Peon G., Perepelkin E.E., Perez E., Perez J.C., Perez G., Perez F., Perez Codina E., Perez Morales J., Perfilov M., Pernegger H., Peruzzi M., Pes C., Peters K., Petracca S., Petriello F., Pezzotti L., Pfeiffer S., Piccinini F., Pieloni T., Pierini M., Pikhartova H., Pikurs G., Pilicer E., Piminov P., Pira C., Pittau R., Placzek W., Plagge M., Plehn T., Pleier M.-A., Ploskon M., Podeur M., Podlech H., Podzorny T., Poggioli L., Poiron A., Polesello G., Poli Lener M., Polini A., Polinski J., Polozov S.M., Ponce L., Pont M., Pontecorvo L., Portaluri T., Potamianos K., Prasse C., Prausa M., Preinerstorfer A., Premat E., Price T., Primavera M., Prino F., Prioli M., Proudfoot J., Provino A., Pugnat T., Pukhaeva N., Pulawski S., Pulikowski D., Punzi G., Putti M., Pyarelal A., Quack H., Quispe M., Racioppi A., Rafique H., Raginel V., Raidal M., Ramirez-Uribe N.S., Ramsey-Musolf M.J., Rata R., Ratoff P., Ravotti F., Rebello Teles P., Reboud M., Redaelli S., Renner E., Renteria-Olivo A.E., Rescigno M., Reuter J., Ribon A., Ricci A.M., Riegler W., Riemann S., Riemann B., Riemann T., Rifflet J.M., Rimmer R.A., Rinaldesi R., Rinolfi L., Rios Rubiras O., Risselada T., Rivetti A., Rivkin L., Rizzo T., Robens T., Robert F., Robson A.J., Rochepault E., Roda C., Rodrigo G., Rodriguez-Cahuantzi M., Rogan C., Roig M., Rojas-Torres S., Rojo J., Rolandi G., Rolando G., Roloff P., Romanenko A., Romanov A., Roncarolo F., Rosado Sanchez A., Rosaz G., Rossi L., Rossi A., Rossmanith R., Rousset B., Royon C., Ruan X., Ruehl I., Ruhlmann-Kleider V., Ruiz R., Rumyantsev L., Ruprecht R., Ryazanov A.I., Saba A., Sadykov R., Saez de Jauregui D., Sahin M., Sailer B., Saito M., Sala F., Salam G.P., Salfeld-Nebgen J., Salgado C.A., Salini S., Sallese J.M., Salmi T., Salzburger A., Sampayo O.A., Sanfilippo S., Santiago J., Santopinto E., Santoro R., Sanz Ull A., Sarasola X., Sarpun I.H., Sauvain M., Savelyeva S., Sawada R., Sborlini G.F.R., Schaffer A., Schaumann M., Schenk M., Scheuerlein C., Schienbein I., Schlenga K., Schmickler H., Schmidt R., Schoerling D., Schoning A., Schorner-Sadenius T., Schott M., Schulte D., Schwaller P., Schwanenberger C., Schwemling P., Schwerg N., Scibile L., Sciuto A., Scomparin E., Sebastiani C., Seeber B., Segreti M., Selva P., Selvaggi M., Senatore C., Senol A., Serin L., Serluca M., Serra N., Seryi A., Sestini L., Sfyrla A., Shaposhnikov M., Shaposhnikova E., Sharkov B.Y., Shatilov D., Shelton J., Shiltsev V., Shipsey I.P., Shirkov G.D., Shivaji A., Shwartz D., Sian T., Sidorov S., Siemko A., Silvestrini L., Simand N., Simon F., Singh B.K., Siodmok A., Sirois Y., Sirtori E., Sirvinskaite R., Sitar B., Sjostrand T., Skands P., Skordis E., Skovpen K., Skrzypek M., Slade E., Slavich P., Slovak R., Smaluk V., Smirnov V., Snoeys W., Soffi L., Sollander P., Solovyanov O., Soltveit H.K., Song H., Sopicki P., Sorbi M., Spallino L., Spannowsky M., Spataro B., Sphicas P., Spiesberger H., Spiller P., Spira M., Srivastava T., Stachel J., Stakia A., Stanyard J.L., Starchenko E., Starikov A.Y., Stasto A.M., Statera M., Steerenberg R., Steggemann J., Stenvall A., Stivanello F., Stockinger D., Stoel L.S., Stoger-Pollach M., Strauss B., Stuart M., Stupakov G., Su S., Sublet A., Sugita K., Sulak L., Sullivan M.K., Sultansoy S., Sumida T., Suzuki K., Sylva G., Syphers M.J., Sznajder A., Taborelli M., Tahir N.A., Takeuchi M., Tal Hod E., Tambasco C., Tanaka J., Tang K., Tapan I., Taroni S., Tartarelli G.F., Tassielli G., Tavian L., Taylor T.M., Taylor G.N., Teixeira A.M., Tejeda-Munoz G., Telnov V.I., Tenchini R., ten Kate H.H.J., Terashi K., Tesi A., Testa M., Tetrel C., Teytelman D., Thaler J., Thamm A., Thomas S., Tiirakari M.T., Tikhomirov V., Tikhonov D., Timko H., Tisserand V., Tkachenko L.M., Tkaczuk J., Tock J.P., Todd B., Todesco E., Tomas Garcia R., Tommasini D., Tonelli G., Toral F., Torims T., Torre R., Townsend Z., Trant R., Treille D., Trentadue L., Tricoli A., Tricomi A., Trischuk W., Tropin I.S., Tuchming B., Tudora A.A., Turbiarz B., Turk Cakir I., Turri M., Tydecks T., Usovitsch J., Uythoven J., Vaglio R., Valassi A., Valchkova F., Valdivia Garcia M.A., Valente P., Valente R.U., Valente-Feliciano A.-M., Valentino G., Vale Silva L., Valet J.M., Valizadeh R., Valle J.W.F., Vallecorsa S., Vallone G., van Leeuwen M., van Rienen U.H., van Riesen-Haupt L., Varasteh M., Vecchi L., Vedrine P., Velev G., Veness R., Ventura A., Venturini Delsolaro W., Verducci M., Verhaaren C.B., Vernieri C., Verweij A.P., Verwilligen O., Viazlo O., Vicini A., Viehhauser G., Vignaroli N., Vignolo M., Vitrano A., Vivarelli I., Vlachos S., Vogel M., Vogt D.M., Volkl V., Volkov P., Volpini G., von Ahnen J., Vorotnikov G., Voutsinas G.G., Vysotsky V., Wagner U., Wallny R., Wang L.-T., Wang R., Wang K., Ward B.F.L., Watson T.P., Watson N.K., Ws Z., Weiland C., Weinzierl S., Welsch C.P., Wenninger J., Widorski M., Wiedemann U.A., Wienands H.-U., Wilkinson G., Williams P.H., Winter A., Wohlfahrt A., Wojton T., Wollmann D., Womersley J., Woog D., Wu X., Wulzer A., Yanehsari M.K., Yang G., Yang H.J., Yao W.-M., Yazgan E., Yermolchik V., Yilmaz A., Yoo H.-D., Yost S.A., You T., Young C., Yu T.-T., Yu F., Zaborowska A., Zadeh S.G., Zahnd M., Zanetti M., Zanotto L., Zawiejski L., Zeiler P., Zerlauth M., Zernov S.M., Zevi Dell Porta G., Zhang Z., Zhang Y., Zhang C., Zhang H., Zhao Z., Zhong Y.-M., Zhou J., Zhou D., Zhuang P., Zick G., Zimmermann F., Zinn-Justin J., Zivkovic L., Zlobin A.V., Zobov M., Zupan J., Zurita J., BAİBÜ, Fen Edebiyat Fakültesi, Fizik Bölümü, Denizli, Haluk, TOBB ETU, Faculty of Engineering, Department of Electrical & Electronics Engineering, TOBB ETU, Faculty of Engineering, Department of Material Science & Nanotechnology Engineering, TOBB ETÜ, Mühendislik Fakültesi, Elektrik ve Elektronik Mühendisliği Bölümü, TOBB ETÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü, Bozbey, Ali, Sultansoy, Saleh, Özdemir, Kadri, Giresun Üniversitesi, UCL - SST/IRMP - Institut de recherche en mathématique et physique, and Ege Üniversitesi

Subjects
Beam losses, IMPACT, Physics::Instrumentation and Detectors, Physics beyond the Standard Model, EVENT BUILDER, hadron collider, General Physics and Astronomy, Mathematics and natural science: 400::Physics: 430::Nuclear and elementary particle physics: 431 [VDP], 01 natural sciences, 7. Clean energy, law.invention, Subatomär fysik, chemistry.chemical_compound, Conceptual design, Colliding beam accelerators, law, HE-LHC, Subatomic Physics, General Materials Science, Hadron colliders, Física::Física de partícules::Hadrons [Àrees temàtiques de la UPC], Large Hadron Collider, Acceleradors de partícules, Physics, Settore FIS/01 - Fisica Sperimentale, Beams (radiation), Settore FIS/02 - Fisica Teorica, Modelli e Metodi Matematici, Upgrade, Impact, collimators, partikkelfysikk, Future Circular Collider, High-Energy, Systems engineering, HE-LHC: The High-Energy Large Hadron Collider, Col·lisionadors d'hadrons, Applied physics, Collimators, Socio-culturale, Fizik, Hadrons, Accelerator Physics and Instrumentation, HE-LHC physics, Condensed Matter::Materials Science, 0103 physical sciences, Physics::Atomic and Molecular Clusters, beam losses, ddc:530, High Energy Physics, partikkelakselerator, Physical and Theoretical Chemistry, Niobium-tin, 010306 general physics, Collider, Particle Physics, Beams (radiation) | Collimators | Beam losses, Energies::Energia nuclear [Àrees temàtiques de la UPC], Large Hadron Collider HE-LHC, 010308 nuclear & particles physics, High Energy Physics::Phenomenology, Colliders (Nuclear physics), Acceleratorfysik och instrumentering, Event builder, Accelerators and Storage Rings, Particle accelerators, chemistry, Experimental High Energy Physics, Physics::Accelerator Physics, High Energy Physics::Experiment, Future Colliders
Abstract

Authors: A. AbadaM. AbbresciaS. S. AbdusSalamI. AbdyukhanovJ. Abelleira FernandezA. AbramovM. AburaiaA. O. AcarP. R. AdzicP. AgrawalJ. A. Aguilar-SaavedraJ. J. Aguilera-VerdugoM. AibaI. AichingerG. AielliA. AkayA. AkhundovH. AksakalJ. L. AlbaceteS. AlbergoA. AlekouM. AleksaR. AleksanR. M. Alemany FernandezY. AlexahinR. G. AlíaS. AlioliN. Alipour TehraniB. C. AllanachP. P. AllportM. AltınlıW. AltmannshoferG. AmbrosioD. AmorimO. AmstutzL. AnderliniA. AndreazzaM. AndreiniA. AndriatisC. AndrisA. AndronicM. AngelucciF. AntinoriS. A. AntipovM. AntonelliM. AntonelloP. AntonioliS. AntuschF. AnulliL. ApolinárioG. ApollinariA. ApollonioD. AppelöR. B. ApplebyA. ApyanA. ApyanA. ArbeyA. ArbuzovG. ArduiniV. ArıS. AriasN. ArmestoR. ArnaldiS. A. ArsenyevM. ArzeoS. AsaiE. AslanidesR. W. AßmannD. AstapovychM. AtanasovS. AtiehD. AttiéB. AuchmannA. AudurierS. AullS. AumonS. AuneF. AvinoG. AvrillaudG. AydınA. AzatovG. AzuelosP. AzziO. AzzoliniP. AzzurriN. BacchettaE. BacchiocchiH. BachacouY. W. BaekV. BaglinY. BaiS. BairdM. J. BakerM. J. BaldwinA. H. BallA. BallarinoS. BanerjeeD. P. BarberD. BarducciP. BarjhouxD. BarnaG. G. BarnaföldiM. J. BarnesA. BarrJ. Barranco GarcíaJ. Barreiro Guimarães da CostaW. BartmannV. BaryshevskyE. BarziS. A. BassA. BastianinB. BaudouyF. BauerM. BauerT. BaumgartnerI. Bautista-GuzmánC. BayındırF. BeaudetteF. BedeschiM. BéguinI. BellafontL. BellagambaN. BellegardeE. BelliE. BellingeriF. BelliniG. BellomoS. BelomestnykhG. BencivenniM. BenediktG. BernardiJ. BernardiC. BernetJ. M. BernhardtC. BerniniC. BerriaudA. BertarelliS. BertolucciM. I. BesanaM. BesançonO. BeznosovP. BhatC. BhatM. E. BiaginiJ. -L. BiarrotteA. Bibet ChevalierE. R. BielertM. BigliettiG. M. BileiB. BilkiC. BiscariF. BisharaO. R. Blanco-GarcíaF. R. BlánquezF. BlekmanA. BlondelJ. BlümleinT. BoccaliR. BoelsS. A. BogaczA. BogomyagkovO. Boine-FrankenheimM. J. BolandS. BolognaO. BolukbasiM. BombenS. BondarenkoM. BonviniE. BoosB. BordiniF. BordryG. BorghelloL. BorgonoviS. BorowkaD. BortolettoD. BoscheriniM. BoscoloS. BoselliR. R. BosleyF. BossuC. BottaL. BotturaR. BoughezalD. BoutinG. BovoneI. Božović JelisavićA. BozbeyC. BozziD. BozziniV. BracciniS. Braibant-GiacomelliJ. BramanteP. Braun-MunzingerJ. A. BriffaD. BritzgerS. J. BrodskyJ. J. BrookeR. BruceP. Brückman De RenstromE. BrunaO. BrüningO. BrunnerK. BrunnerP. BruzzoneX. BuffatE. BulyakF. BurkartH. BurkhardtJ. -P. BurnetF. ButinD. ButtazzoA. ButterworthM. CacciaY. CaiB. CaiffiV. CairoO. CakirR. CalagaS. CalatroniG. CalderiniG. CalderolaA. CaliskanD. CalvetM. CalvianiJ. M. CamalichP. CamarriM. CampanelliT. CamporesiA. C. CanbayA. CanepaE. CantergianiD. Cantore-CavalliM. CapeansR. CardarelliU. CardellaA. CardiniC. M. Carloni CalameF. CarraS. CarraA. CarvalhoS. CasalbuoniJ. CasasM. CascellaP. CastelnovoG. CastorinaG. CatalanoV. CavasinniE. CazzatoE. CenniniA. CerriF. CeruttiJ. CervantesI. ChaikovskaJ. ChakraborttyM. ChalaM. Chamizo-LlatasH. ChanalD. ChanalS. ChanceA. ChancéP. CharitosJ. CharlesT. K. CharlesS. 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ZimmermannEmail authorJ. Zinn-JustinL. ZivkovicA. V. ZlobinM. ZobovJ. ZupanJ. Zuritathe FCC Collaboration, In response to the 2013 Update of the European Strategy for Particle Physics (EPPSU), the Future Circular Collider (FCC) study was launched as a world-wide international collaboration hosted by CERN. The FCC study covered an energy-frontier hadron collider (FCC-hh), a highest-luminosity high-energy lepton collider (FCC-ee), the corresponding 100km tunnel infrastructure, as well as the physics opportunities of these two colliders, and a high-energy LHC, based on FCC-hh technology. This document constitutes the fourth volume of the FCC Conceptual Design Report, devoted to the High-Energy Large Hadron Collider HE-LHC. It summarizes the HE-LHC physics discovery opportunities, presents the HE-LHC accelerator design, performance reach, and operation plan, discusses the underlying technologies, the civil engineering and technical infrastructure, and also sketches a possible implementation. Combining ingredients from the Large Hadron Collider (LHC), the high-luminosity LHC upgrade and adding novel technologies and approaches, the HE-LHC design aims at a hadron collider with about twice the centre-of-mass collision energy that the LHC can reach. Its performance aims at exploring physics beyond the Standard Model, signi cantly extending the LHC's direct and indirect sensitivity to new physics and discoveries.

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2020
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40. Simulations of Events for the LUX-ZEPLIN (LZ) Dark Matter Experiment

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T. Fruth, D. Seymour, J. Lin, W. Ji, J. McLaughlin, J. Palmer, L. Tvrznikova, M. Tan, P. R. Scovell, J. Genovesi, Ethan Bernard, E. H. Miller, F. L. H. Wolfs, G. Rutherford, V. Bugaev, J. Kras, D. Woodward, B. Lopez Paredes, M. Solmaz, E. Morrison, A. Biekert, I. Stancu, A. Lindote, K. E. Boast, A. Fan, Kareem Kazkaz, Juhyeong Lee, I. Olcina, A. Bhatti, A. Alqahtani, M. G. D. Gilchriese, S. Balashov, D. Santone, C. Carels, A. Piepke, Ross G. White, A. Cottle, M. E. Monzani, F.-T. Liao, T. P. Biesiadzinski, C. Loniewski, J. Y.K. Hor, J. E. Cutter, J. Reichenbacher, M. G. D. van der Grinten, N. I. Chott, P. Zarzhitsky, Matthew Szydagis, C. Levy, Sergey Burdin, K. J. Palladino, P. Rossiter, Elena Korolkova, Laura Manenti, G. R. C. Rischbieter, A. Baxter, D. R. Tiedt, C. E. Dahl, B. Boxer, T. K. Edberg, S. A. Hertel, Q. Riffard, U. Utku, K. C. Oliver-Mallory, R. W. Schnee, S. Pal, G. Pereira, Richard J. Smith, Michele Cascella, David Leonard, E. Druszkiewicz, D. S. Akerib, Mani Tripathi, A. Nilima, Simon Fayer, M. Timalsina, E. K. Pease, D. Temples, K. Pushkin, N. Angelides, P. Majewski, M. C. Carmona-Benitez, T. J. Anderson, N. Marangou, J. Busenitz, W. H. Lippincott, Michael Schubnell, A. B.M.R. Sazzad, C. Rhyne, J. E. Armstrong, V. N. Solovov, A. Manalaysay, A. Khazov, J.J. Silk, A. St. J. Murphy, Adam Bernstein, A. Naylor, D. Naim, S. Shaw, J. Li, S. Luitz, S. Gokhale, A. Cole, R. J. Gaitskell, J. H. Buckley, L. Korley, N. Parveen, K. Kamdin, R. Linehan, Minfang Yeh, W. C. Taylor, D. Q. Huang, B. J. Mount, T. A. Shutt, Catarina Silva, Carl W. Akerlof, Jilei Xu, C. Nehrkorn, H. J. Birch, J. Balajthy, M.I. Lopes, O. Jahangir, A. Monte, Daniel McKinsey, A. C. Kaboth, J. E. Y. Dobson, X. Xiang, A. Richards, C. Ghag, V. A. Kudryavtsev, C. Chan, A. Vaitkus, S. Kravitz, D. Khaitan, J. J. Wang, C. M. Ignarra, P. A. Terman, D. Bauer, M. F. Marzioni, A. Tomás, L. Kreczko, J. R. Watson, A. Harrison, R. L. Mannino, Antonin Vacheret, S. J. Haselschwardt, M. Arthurs, F. Neves, W. Wang, E. D. Fraser, P. Sorensen, E. Leason, T. J. Sumner, P. Brás, Henning Flaecher, Benjamin Krikler, K. T. Lesko, Yue Meng, T. J. Whitis, X. Bai, E. Mizrachi, J. Johnson, S. R. Eriksen, Duncan Carlsmith, Wolfgang Lorenzon, X. Liu, N. Swanson, J. R. Bensinger, Eli Gibson, A. Kamaha, H. N. Nelson, W. Turner, C. Nedlik, Henrique Araujo, C. R. Hall, R. Cabrita, H. Kraus, R. Liu, Richard Rosero, D. R. Tronstad, R. C. Webb, L. de Viveiros, K. Stifter, S. Fiorucci, J. Liao, J. A. Morad, J. Bang, J. A. Nikoleyczik, M. Horn, C. D. Kocher, J. M. Lyle, Robert A. Taylor, S. Alsum, I. Khurana, A. Stevens, and Bjoern Penning

Subjects
Physics, Particle physics, Physics - Instrumentation and Detectors, hep-ex, 010308 nuclear & particles physics, Physics::Instrumentation and Detectors, Monte Carlo method, Detector, Dark matter, FOS: Physical sciences, Astronomy and Astrophysics, Instrumentation and Detectors (physics.ins-det), 01 natural sciences, High Energy Physics - Experiment, High Energy Physics - Experiment (hep-ex), WIMP, 0103 physical sciences, Sensitivity (control systems), Projection (set theory), physics.ins-det, 010303 astronomy & astrophysics, Event (particle physics), Background radiation
Abstract

The LUX-ZEPLIN dark matter search aims to achieve a sensitivity to the WIMP-nucleon spin-independent cross-section down to (1--2)$\times10^{-12}$\,pb at a WIMP mass of 40 GeV/$c^2$. This paper describes the simulations framework that, along with radioactivity measurements, was used to support this projection, and also to provide mock data for validating reconstruction and analysis software. Of particular note are the event generators, which allow us to model the background radiation, and the detector response physics used in the production of raw signals, which can be converted into digitized waveforms similar to data from the operational detector. Inclusion of the detector response allows us to process simulated data using the same analysis routines as developed to process the experimental data., Comment: 24 pages, 19 figures; Corresponding Authors: A. Cottle, V. Kudryavtsev, D. Woodward

Published
2020
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41. The Grignard Reaction − Unraveling a Chemical Puzzle

Author

Raphael Mathias Peltzer, Jürgen Gauss, Michele Cascella, Odile Eisenstein, Institut für Physikalische Chemie, Universität Mainz, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), and Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC)

Subjects
Nucleophilic addition, 010405 organic chemistry, Schlenk equilibrium, Radical, Grignard reaction, General Chemistry, 010402 general chemistry, 01 natural sciences, Biochemistry, Catalysis, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, chemistry.chemical_compound, Colloid and Surface Chemistry, Energy profile, chemistry, Nucleophile, Fluorenone, Computational chemistry, [CHIM]Chemical Sciences, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Reactivity (chemistry), ComputingMilieux_MISCELLANEOUS
Abstract

More than 100 years since its discovery, the mechanism of the Grignard reaction remains unresolved. Ambiguities arise from the concomitant presence of multiple organomagnesium species and the competing mechanisms involving either nucleophilic addition or the formation of radical intermediates. To shed light on this topic, quantum-chemical calculations and ab initio molecular dynamics simulations are used to study the reaction of CH3MgCl in tetrahydrofuran with acetaldehyde and fluorenone as prototypical reagents. All organomagnesium species coexisting in solution due to the Schlenk equilibrium are found to be competent reagents for the nucleophilic pathway. The range of activation energies displayed by all of these compounds is relatively small. The most reactive species are a dinuclear Mg complex in which the substrate and the nucleophile initially bind to different Mg centers and the mononuclear dimethyl magnesium. The radical reaction, which requires the homolytic cleavage of the Mg-CH3 bond, cannot occur unless a substrate with a low-lying π*(CO) orbital coordinates the Mg center. This rationalizes why a radical mechanism is detected only in the presence of substrates with a low reduction potential. This feature, in turn, does not necessarily favor the nucleophilic addition, as shown for the reaction with fluorenone. The solvent needs to be considered as a reactant for both the nucleophilic and the radical reactions, and its dynamics is essential for representing the energy profile. The similar reactivity of several species in fast equilibrium implies that the reaction does not occur via a single process but by an ensemble of parallel reactions.

Published
2020
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42. Supramolecular Packing Drives Morphological Transitions of Charged Surfactant Micelles

Author

Mikkel Christensen, Ken Schäfer, Sigbjørn Løland Bore, Jürgen Gauss, Michele Cascella, Giuseppe Milano, Gregor Diezemann, Hima Bindu Kolli, Reidar Lund, Schafer, K., Kolli, H. B., Killingmoe Christensen, M., Bore, S. L., Diezemann, G., Gauss, J., Milano, G., Lund, R., and Cascella, M.

Subjects
Materials science, Supramolecular chemistry, Ionic bonding, Neutron scattering, 010402 general chemistry, Micelle, 01 natural sciences, Catalysis, dimers, detergent, Symmetry breaking, Research Articles, chemistry.chemical_classification, Small-angle X-ray scattering, 010405 organic chemistry, molecular modeling, General Chemistry, General Medicine, self-assembly, dimer, 0104 chemical sciences, Condensed Matter::Soft Condensed Matter, micellle, chemistry, detergents, Chemical physics, Micellles, Self-assembly, Counterion, Research Article
Abstract

The shape and size of self‐assembled structures upon local organization of their molecular building blocks are hard to predict in the presence of long‐range interactions. Combining small‐angle X‐ray/neutron scattering data, theoretical modelling, and computer simulations, sodium dodecyl sulfate (SDS), over a broad range of concentrations and ionic strengths, was investigated. Computer simulations indicate that micellar shape changes are associated with different binding of the counterions. By employing a toy model based on point charges on a surface, and comparing it to experiments and simulations, it is demonstrated that the observed morphological changes are caused by symmetry breaking of the irreducible building blocks, with the formation of transient surfactant dimers mediated by the counterions that promote the stabilization of cylindrical instead of spherical micelles. The present model is of general applicability and can be extended to all systems controlled by the presence of mobile charges., Micellar shape changes of sodium dodecyl sulfate are associated with different binding modes of the counterions. Morphological changes are caused by symmetry breaking of the irreducible building blocks, with the formation of transient surfactant dimers mediated by the counterions that promote the stabilization of cylindrical instead of spherical micelles.

Published
2020

43. Automated determination of hybrid particle-field parameters by machine learning

Author

Michele Cascella, Sigbjørn Løland Bore, and Morten Ledum

Subjects
Computer science, ComputingMethodologies_MISCELLANEOUS, Biophysics, FOS: Physical sciences, Condensed Matter - Soft Condensed Matter, Computational Physics (physics.comp-ph), Condensed Matter Physics, Computational science, Molecular dynamics, Particle field, Work (electrical), Particle, Soft Condensed Matter (cond-mat.soft), Physical and Theoretical Chemistry, Physics - Computational Physics, Molecular Biology, Protocol (object-oriented programming)
Abstract

The hybrid particle-field molecular dynamics method is an efficient alternative to standard particle-based coarse grained approaches. In this work, we propose an automated protocol for optimisation of the effective parameters that define the interaction energy density functional, based on Bayesian optimisation. The machine-learning protocol makes use of an arbitrary fitness function defined upon a set of observables of relevance, which are optimally matched by an iterative process. Employing phospholipid bilayers as test systems, we demonstrate that the parameters obtained through our protocol are able to reproduce reference data better than currently employed sets derived by Flory-Huggins models. The optimisation procedure is robust and yields physically sound values. Moreover, we show that the parameters are satisfactorily transferable among chemically analogous species. Our protocol is general, and does not require heuristic a posteriori rebalancing. Therefore it is particularly suited for optimisation of reliable hybrid particle-field potentials of complex chemical mixtures, and extends the applicability corresponding simulations to all those systems for which calibration of the density functionals may not be done via simple theoretical models.

Published
2020

44. Aggregation of Lipid A Variants: a Hybrid Particle-Field Model

Author

Antonio De Nicola, Thereza A. Soares, Sigbjørn Løland Bore, G. J. Agur Sevink, Michele Cascella, and Giuseppe Milano

Subjects
lipids (amino acids, peptides, and proteins)
Abstract

Lipid A is one of three components of bacterial lipopolysaccharides (constituting the outer membrane of Gram-negative bacteria) and is recognized to have an important biological role in inflammatory response of the immune system. Its biological activity is modulated by the number of acyl-chains and from the electrostatic interactions with the different counter-ions. In this paper we report a coarse-grained model of poly-acyl Lipid A based on the hybrid particle field molecular dynamics approach (hPF-MD). In particular, we investigate the stability of Lipid A bilayer with two different acyl-chains, hexa- and tetra-. We find a good agreement of the particle distribution along the cross-section of bilayer by comparing the density profiles calculated from hPF-MD simulations with respect to reference all-atom. Moreover, we validate the model simulating the self-assembly of lamellar phase from an initial random distribution of Lipid A/N2+molecules in water. Finally, we test the stability of a vesicle composed of hexa-acylated Lipid A in water. The proposed model is able to maintain stable bilayer aggregates and spherical vesicle, and to correctly reproduce the phase behavior of Lipid A/Ca2+/Water mixture.

Published
2019
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45. The LUX-ZEPLIN (LZ) Experiment

Author

P. Sorensen, J. C. Davis, J. J. Silk, M. C. Carmona-Benitez, E. Holtom, T. J. Anderson, A. B.M.R. Sazzad, V.V. Sosnovtsev, J. J. Cherwinka, V. B. Francis, A. Naylor, L. Korley, K. Kamdin, W. Craddock, P. Beltrame, X. Xiang, A. Manalaysay, P. R. Scovell, D. Q. Huang, Ethan Bernard, B. P. Tennyson, Yue Meng, I. B. Peterson, A. Cottle, A. Biekert, A. Kamaha, M. S. Witherell, R. Studley, M. E. Monzani, J. S. Campbell, Alexander Bolozdynya, C. Chiller, M. G. D. van der Grinten, Matthew Szydagis, C. O. Vuosalo, M. Tan, E. H. Miller, V. Bugaev, B. Boxer, R. Coughlen, J. Liao, I. Stancu, L. de Viveiros, P. MarrLaundrie, A. Lambert, L. Kreczko, J. R. Watson, Michael Schubnell, A. Piepke, S. Greenwood, J. P. Coleman, A. Geffre, D. Bauer, G. W. Shutt, W. H. Lippincott, Y. Qie, Dongming Mei, L. Sabarots, S. Hans, Bhawna Gomber, W. Skulski, J. A. Nikkel, S. A. Hertel, A. Arbuckle, F.-T. Liao, S. R. Eriksen, Daniel McKinsey, E. Druszkiewicz, Jilei Xu, P. Sutcliffe, H. J. Rose, C. Nehrkorn, K. T. Lesko, N. A. Larsen, C. Lee, B. Landerud, Martin Breidenbach, D. Molash, Candace Lynch, W. G. Jones, M. A. Olevitch, Ian S. Young, M. Sarychev, B. N. Edwards, A. Pagac, L. Tvrznikova, P. Ford, S. Luitz, T. J. R. Davison, D. Pagenkopf, P. Majewski, G. Gregerson, Chao Zhang, Mary Severson, A. Currie, Ross G. White, Carl Gwilliam, S. J. Patton, A. J. Bailey, David Colling, Minfang Yeh, K. Wilson, P. Rossiter, S. Alsum, G. Pereira, V. M. Gehman, A. Dushkin, I. Khurana, Richard J. Smith, Benjamin Krikler, N. Marangou, John Heise, C. Loniewski, J. Bang, J. A. Nikoleyczik, J. Belle, D. Yu. Akimov, E. Mizrachi, C. Levy, M. R. While, A. Dobi, H. N. Nelson, X. Bai, J. Johnson, J. O'Dell, W. T. Kim, S. Weatherly, L. Wang, P. Johnson, Elena Korolkova, S. Pierson, W. T. Emmet, K. Stifter, B. Birrittella, T. Tope, A. Richards, Yufeng Wang, Ren-Jie Wang, J. Genovesi, C. Maupin, Kathrin C. Walker, G. R. C. Rischbieter, Eli Gibson, Yeongduk Kim, W. Turner, S. D. Worm, E. M. Boulton, G. Rutherford, S. Kyre, J. Mock, Seth Hillbrand, D. White, Q. Xiao, Sridhara Dasu, R. Leonard, J. Y.K. Hor, B. Holbrook, C. Nedlik, S. Fiorucci, J. Keefner, J. Kras, J. Yin, F. Froborg, F. Neves, D. Khaitan, S. J. Haselschwardt, L. Oxborough, D.S. Hamilton, O. Hitchcock, J.P. da Cunha, J.S. Saba, Henrique Araujo, I. Olcina, David Leonard, A. Bhatti, U. Utku, W. J. Wisniewski, S. Powell, M. Pangilinan, F.L.H. Wolfs, J. Barthel, D. Naim, D. Hemer, M. Timalsina, B. J. Mount, T. A. Shutt, S. Shaw, J. A. Morad, N. Swanson, J.P. Rodrigues, J. Nesbit, W.L. Waldron, J. E. Y. Dobson, J. Busenitz, C. R. Hall, N. Stern, C. Rhyne, A. Cole, R. J. Gaitskell, T. K. Edberg, Q. Riffard, O. Jahangir, B. G. Lenardo, D. Temples, C. Chan, C. E. Tull, A. Vaitkus, D. Garcia, S. Kravitz, T. G. Gonda, M. Elnimr, K. Pushkin, M. Horn, Kareem Kazkaz, H. Kraus, J. Li, C. H. Faham, T.M. Stiegler, A. Monte, C. D. Kocher, T. P. Biesiadzinski, C. Ghag, J. E. Armstrong, H. S. Lee, W. R. Edwards, K. J. Palladino, T. Benson, J. H. Buckley, Z. J. Minaker, Carl W. Akerlof, R. Bunker, M. Solmaz, M. Koyuncu, J.R. Verbus, J. M. Lyle, C. E. Dahl, E. Morrison, J. E. Cutter, J. Reichenbacher, H.J. Krebs, J. So, S. Branson, Peter Bauer, H. Auyeung, D. Seymour, Michele Cascella, A. A. Chiller, Mani Tripathi, Richard Rosero, D. R. Tronstad, R. Liu, M. Khaleeq, N. Decheine, M. N. Irving, Yunpeng Liu, S. Uvarov, J. McLaughlin, A. R. Smith, S. Dardin, J. Thomson, K. Sundarnath, Robert A. Taylor, Ben Carlson, T. Harrington, C. T. McConnell, E. K. Pease, A. Greenall, T. J. Whitis, M. F. Marzioni, C. Silva, V. Kasey, D. Rynders, R. C. Webb, J. Palmer, P. Brás, V. N. Solovov, T.J. Martin, R. Conley, P. A. Terman, A. Tomás, B. Lopez Paredes, K. E. Boast, J. T. White, D. Markley, A. Konovalov, A. Lindote, A. Alquahtani, L. Reichhart, D.C. Malling, K. C. Oliver-Mallory, E. Leason, Juhyeong Lee, D. Curran, Henning Flaecher, S. Balashov, A.V. Khromov, B. N. Ratcliff, J. Migneault, A. V. Kumpan, Simon Fayer, Antonin Vacheret, C. Hjemfelt, R. Linehan, M. Arthurs, S. Stephenson, V. M. Palmaccio, N. I. Chott, M.R. Stark, Duncan Carlsmith, Wenzhao Wei, M. Utes, Laura Manenti, A. Stevens, D. J. Taylor, R. E. Smith, V. A. Kudryavtsev, S. Walcott, C. M. Ignarra, N.J. Gantos, R. G. Jacobsen, M. Racine, A. Fan, Bjoern Penning, J. Va’vra, A. Harrison, H. Oh, J. Makkinje, W. Ji, R. Rucinski, Sergey Burdin, A. Baxter, D. Santone, E. Voirin, R.M. Gerhard, T.W. Hurteau, K.J. Thomas, X. Liu, R. Gelfand, T. Vietanen, A. Nilima, R. M. Preece, A. Laundrie, Mikkel B. Johnson, K. Hanzel, F. G. O'Neill, A. Khazov, W. C. Taylor, J. Balajthy, M.J. Barry, K. O’Sullivan, D. Lucero, A. C. Kaboth, R. L. Mannino, J. D. Wolfs, J. Lin, C. Pereira, N. Angelides, S. Gokhale, A. St. J. Murphy, Adam Bernstein, M. Hoff, M.I. Lopes, M. G. D. Gilchriese, C. Carels, I. M. Fogarty Florang, J. Edwards, S. N. Jeffery, R. W. Schnee, S. Pal, R. Bramante, T. Fruth, T. J. Sumner, W. H. To, Wolfgang Lorenzon, J. R. Bensinger, J. J. Wang, D. Woodward, C. Hasselkus, K. Skarpaas, D. R. Tiedt, D. S. Akerib, and Science and Technology Facilities Council (STFC)

Subjects
Nuclear and High Energy Physics, Technology, Physics - Instrumentation and Detectors, 0299 Other Physical Sciences, Dark matter, FOS: Physical sciences, chemistry.chemical_element, Scintillator, 01 natural sciences, 7. Clean energy, Physics, Particles & Fields, High Energy Physics - Experiment, Nuclear physics, LEAD, High Energy Physics - Experiment (hep-ex), XENON, Low energy, Xenon, WIMP, 0103 physical sciences, 0201 Astronomical and Space Sciences, 010306 general physics, Nuclear Science & Technology, Underground, Instrumentation and Methods for Astrophysics (astro-ph.IM), Instrumentation, Instruments & Instrumentation, physics.ins-det, Physics, Dark matter detector, Time projection chamber, Science & Technology, 010308 nuclear & particles physics, hep-ex, Detector, Instrumentation and Detectors (physics.ins-det), Nuclear & Particles Physics, Neutron capture, Physics, Nuclear, chemistry, Physical Sciences, 0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics, Liquid xenon, EMISSION, Astrophysics - Instrumentation and Methods for Astrophysics, astro-ph.IM
Abstract

We describe the design and assembly of the LUX-ZEPLIN experiment, a direct detection search for cosmic WIMP dark matter particles. The centerpiece of the experiment is a large liquid xenon time projection chamber sensitive to low energy nuclear recoils. Rejection of backgrounds is enhanced by a Xe skin veto detector and by a liquid scintillator Outer Detector loaded with gadolinium for efficient neutron capture and tagging. LZ is located in the Davis Cavern at the 4850' level of the Sanford Underground Research Facility in Lead, South Dakota, USA. We describe the major subsystems of the experiment and its key design features and requirements. info:eu-repo/semantics/publishedVersion

Published
2019
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46. First commissioning results of the KB mirrors at the SCS instrument of the European XFEL

Author

A. Scherz, Michele Cascella, Daniele La Civita, Vojtech Vozda, Kiana Setoodehnia, Maurizio Vannoni, Tomáš Burian, Alexander Yaroslavtsev, J. Schlappa, Anna Hajkova, Simon G. Alcock, Haruhiko Ohashi, Jaromír Chalupský, Robert Carley, Bastian Pfau, Stefan Eisebitt, Ioana-Theodora Nistea, Alexander Reich, Jan Torben Delitz, G. Mercurio, Laurent Mercadier, Harald Sinn, Anand Asundi, Lahsen Assoufid, Ludek Vysin, Natalia Gerasimova, Michael Schneider, M. Teichmann, Carsten Broers, Loïc Le Guyarder, and Libor Juha

Subjects
Diffraction, Optics, Materials science, Beamline, business.industry, Detector, Free-electron laser, Physics::Accelerator Physics, business, Ultrashort pulse, Diffraction grating, Beam (structure), Metrology
Abstract

The Spectroscopy and Coherent Scattering (SCS) instrument of the European XFEL is a soft X-ray beamline aiming to unravel electronic, spin and structural properties of materials in ultrafast processes at the nanoscale. Various experimental techniques offered at SCS have different requirements in terms of beam size at the sample. Kirkpatrick-Baez (KB) refocusing optics equipped with mechanical benders allows for independent change of the horizontal and vertical beam size. We report here on the first characterization of the SCS KB mirrors by means of a novel diffraction-based technique which images the beam profile on a 2D pixelated detector. This approach provides a quick characterization of micrometer beam sizes. Results are compared with metrology measurements obtained with a non-contact slope profiler.

Published
2019
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47. Four-component relativistic

Author

Abril C, Castro, Heike, Fliegl, Michele, Cascella, Trygve, Helgaker, Michal, Repisky, Stanislav, Komorovsky, María Ángeles, Medrano, Adoración G, Quiroga, and Marcel, Swart

Abstract

We report a combined experimental-theoretical study on the 31P NMR chemical shift for a number of trans-platinum(ii) complexes. Validity and reliability of the 31P NMR chemical shift calculations are examined by comparing with the experimental data. A successful computational protocol for the accurate prediction of the 31P NMR chemical shifts was established for trans-[PtCl2(dma)PPh3] (dma = dimethylamine) complexes. The reliability of the computed values is shown to be critically dependent on the level of relativistic effects (two-component vs. four component), choice of density functionals, dynamical averaging, and solvation effects. Snapshots obtained from ab initio molecular dynamics simulations were used to identify those solvent molecules which show the largest interactions with the platinum complex, through inspection by using the non-covalent interaction program. We observe satisfactory accuracy from the full four-component matrix Dirac-Kohn-Sham method (mDKS) based on the Dirac-Coulomb Hamiltonian, in conjunction with the KT2 density functional, and dynamical averaging with explicit solvent molecules.

Published
2019

48. AWAKE, The Advanced Proton Driven Plasma Wakefield Acceleration Experiment at CERN

Author

Allen Caldwell, E. Öz, Zulfikar Najmudin, Peter Sherwood, Konstantin Lotov, Heiko Damerau, Andrei Seryi, L. Soby, J. Holloway, Chiara Bracco, L. O. Silva, A. Butterworth, Gennady Plyushchev, Ligia Diana Amorim, M. Turner, C. Hessler, V. N. Fedosseev, F. Keeble, M. Martyanov, F. Friebel, John-Bjarne Hansen, Roberto Martorelli, V. K. Berglyd Olsen, Matthew Wing, T. Bohl, Graeme Burt, Michele Cascella, E. Feldbaumer, V. A. Verzilov, L. Deacon, S. Mandry, P. Dirksen, O. Mete, Patric Muggli, Y. Wei, K. Rieger, S. Doebert, Zheng-Ming Sheng, Erik Adli, B. Biskup, S. Liu, M. Bernardini, M. Hüther, James Mitchell, Raoul Trines, Muhammad Kasim, Ulrich Dorda, F. Salveter, P. V. Tuev, L. Jensen, Olaf Grulke, Robert Apsimon, R. Fiorito, Edda Gschwendtner, Nelson Lopes, S. Jolly, K. Pepitone, Carsten Welsch, Dino A. Jaroszynski, R. I. Spitsyn, Ricardo Fonseca, N. Savard, Hao Zhang, A. A. Gorn, John P. Farmer, B. Buttenschön, Ans Pardons, F. Batsch, Alexander Pukhov, A. P. Sosedkin, H. Vincke, A.-M. Bachmann, Guoxing Xia, E. Shaposhnikova, Robert Bingham, R.W. Assmann, Eric Chevallay, V. A. Minakov, Atefeh Joulaei, Wolfgang Höfle, Stefano Mazzoni, Hartmut Ruhl, Janet Schmidt, Silvia Cipiccia, Philip Burrows, Yang Li, Peter Norreys, Alexey Petrenko, J. T. Moody, J. Bauche, and Jorge Vieira

Subjects
Accelerator Physics (physics.acc-ph), Nuclear and High Energy Physics, CERN Lab, Proton, wake field [plasma], Proton driven plasma wakefield acceleration, FOS: Physical sciences, Electron, wake field [acceleration], 01 natural sciences, Linear particle accelerator, 010305 fluids & plasmas, Nuclear physics, CNGS, Acceleration, Physics::Plasma Physics, low [energy], 0103 physical sciences, AWAKE, Linear accelerators, ddc:530, 010306 general physics, Nuclear Experiment, Instrumentation, QC, Modulation of long plasmas [13.4], acceleration [electron], Physics, Large Hadron Collider, Plasma, stability, CERN SPS, Plasma acceleration, Accelerators and Storage Rings, Electron acceleration, Novel Acceleration Techniques (ANAC2) [13], Physics - Plasma Physics, beam [p], beam loading, Plasma Physics (physics.plasm-ph), modulation, Bunches, Physics::Accelerator Physics, Physics - Accelerator Physics, proposed experiment, Plasma wakefield, beam [laser], EuCARD2
Abstract

The Advanced Proton Driven Plasma Wakefield Acceleration Experiment (AWAKE) aims at studying plasma wakefield generation and electron acceleration driven by proton bunches. It is a proof-of-principle R&D experiment at CERN and the world's first proton driven plasma wakefield acceleration experiment. The AWAKE experiment will be installed in the former CNGS facility and uses the 400 GeV/c proton beam bunches from the SPS. The first experiments will focus on the self-modulation instability of the long (rms ~12 cm) proton bunch in the plasma. These experiments are planned for the end of 2016. Later, in 2017/2018, low energy (~15 MeV) electrons will be externally injected to sample the wakefields and be accelerated beyond 1 GeV. The main goals of the experiment will be summarized. A summary of the AWAKE design and construction status will be presented., 7 pages, 7 figures, 2 tables

Published
2016
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49. Measurement and application of electron stripping of ultrarelativistic 208Pb81+

Author

I. Gorgisyan, R. Alemany Fernandez, James Chappell, J. Bauche, Verena Kain, David Cooke, Stefano Mazzoni, Michele Cascella, Matthew Wing, Simon Jolly, M. W. Krasny, Edda Gschwendtner, P. La Penna, Marco Quattri, Alexey Petrenko, and F. Keeble

Subjects
Physics, Nuclear and High Energy Physics, Electron spectrometer, Large Hadron Collider, Ion beam, Silicon, Physics::Instrumentation and Detectors, chemistry.chemical_element, Electron, 01 natural sciences, 7. Clean energy, Stripping (fiber), 010305 fluids & plasmas, Computational physics, Ion, chemistry, 0103 physical sciences, Cathode ray, Physics::Accelerator Physics, 010306 general physics, Instrumentation
Abstract

An electron beam derived from stripping of ultrarelativistic lead ions has been used to perform calibration measurements on the electron spectrometer of the Advanced Wakefield experiment at CERN. As part of this study, new measurements of the stripping cross-section for ultrarelativistic hydrogen-like lead ions passing through aluminium and silicon have been obtained which demonstrate good agreement with existing measurements and theory. Improvements in terms of electron beam quality and ion beam diagnostic capability, as well as further applications of such an electron beam, are discussed.

Published
2021
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50. Hybrid particle-field molecular dynamics under constant pressure

Author

Toshihiro Kawakatsu, Michele Cascella, Giuseppe Milano, Hima Bindu Kolli, Sigbjørn Løland Bore, Antonio De Nicola, Maksym Byshkin, Bore, S. L., Kolli, H. B., De Nicola, A., Byshkin, M., Kawakatsu, T., Milano, G., and Cascella, M.

Subjects
Physics, Equation of state, 010304 chemical physics, Isotropy, FOS: Physical sciences, General Physics and Astronomy, Mechanics, Condensed Matter - Soft Condensed Matter, 010402 general chemistry, 01 natural sciences, 0104 chemical sciences, Surface tension, Molecular dynamics, 0103 physical sciences, Soft Condensed Matter (cond-mat.soft), Tensor, Soft matter, Physical and Theoretical Chemistry, Constant (mathematics), Energy functional
Abstract

Hybrid particle-field methods are computationally efficient approaches for modelling soft matter systems. So far applications of these methodologies have been limited to constant volume conditions. Here, we reformulate particle-field interactions to represent systems coupled to constant external pressure. First, we show that the commonly used particle-field energy functional can be modified to model and parameterize the isotropic contributions to the pressure tensor without interfering with the microscopic forces on the particles. Second, we employ a square gradient particle-field interaction term to model non-isotropic contributions to the pressure tensor, such as in surface tension phenomena. This formulation is implemented within the hybrid particle-field molecular dynamics approach and is tested on a series of model systems. Simulations of a homogeneous water box demonstrate that it is possible to parameterize the equation of state to reproduce any target density for a given external pressure. Moreover, the same parameterization is transferable to systems of similar coarse-grained mapping resolution. Finally, we evaluate the feasibility of the proposed approach on coarse-grained models of phospholipids, finding that the term between water and the lipid hydrocarbon tails is alone sufficient to reproduce the experimental area per lipid in constant-pressure simulations, and to produce a qualitatively correct lateral pressure profile., Comment: 24 pages, 7 figures

Published
2020
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