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The interfacial structure and adsorption mechanism of imidazolium-based ionic liquids (ILs) on Au (111) surface were investigated via first-principles calculation. Electron density analysis and Bader charge analysis were used to explore the electronic structure of Au (111)-ILs interface. Computations show that the alkyl chain length and anions play a significant role in designing Au (111)-ILs interfacial structure. On the one hand, the stability of interface and adsorption energy tend to be enhanced as the alkyl chain length increases. It attributes to the methylene group of alkyl chain which could easily anchor on the gold interface. On the other hand, the difference in anions makes the adsorption behavior quite different. The adsorption energy follows the order: [Cnmim][Br] > [Cnmim][Cl] > [Cnmim][TFSA] > [Cnmim][OAc] > [Cnmim][PF6] > [Cnmim][BF4]. The nonfluorinated ILs (containing Br, Cl, and O atoms of anions) always have a drastic charge transfer among gold-ILs interface. However, the larger van der Waals (vdWs) volumes of the fluorinated anions have a more diffused electron density which lead to the relatively weak interaction. To sum up, a detailed and systematic investigation of the variation of anions and alkyl chain length of ILs which will affect the interfacial structure is fully studied. The above study could be helpful to understand electrode-electrolyte microscopic interface and design of functional materials for energy storage.

The chlorine (Cl2) drying technology using ionic liquids (ILs) as absorbents was proposed for the first time and systematically investigated from the molecular level scaled up to the industrial level. The hygroscopic IL [EMIM][CH3SO3] was screened as a suitable absorbent from 238 potential IL candidates consisting of 14 cations and 17 anions, by calculating the Cl2 and H2O solubility and separation selectivity of Cl2 to H2O in different ILs based on the COSMO-RS model. The microscopic atomic and molecular insights into the separation mechanisms were deeply revealed by using COSMO-RS model analyses (i.e., σ-profiles, σ-potentials, excess enthalpies, entropies, and Gibbs free energies) and quantum chemistry calculation (binding energies and weak interaction analyses). The Cl2 solubility in pure IL and H2O + IL systems were predicted by the COSMO-RS model, and the results agree with the microscopic mechanism identification. Moreover, the strict equilibrium stage model employed with the COSMO-RS model parameters was built to perform the process simulation, and continuous Cl2 drying with ILs was conceptually designed and optimized at industrial scale. It was confirmed that [EMIM][CH3SO3] is a very promising absorbent leading to a less IL amount, a much lower energy consumption than the other IL [EMIM][BF4], which has a very bright industrialization potential used for Cl2 drying technology.

The Standard Model of physics provides a description of matter in the universe, but fails to reproduce many unexplained features, such as neutrino oscillations and the matter-antimatter asymmetry. One avenue to constrain physics beyond the Standard Model is via the precise determination of the V ud matrix element of the Cabibbo-Kobayashi-Maskawa matrix from the ft-value of superallowed mixed beta-decay transitions. Such tests however require the determination of the Fermi to Gamow-Teller mixing ratio, which is currently unknown for all but five mixed mirror transition nuclei. At the University of Notre Dame a project is underway to develop a Paul trap devoted to the measurement of this elusive quantity. The design and goals will be presented.

In this letter we suggest a theoretical model to investigate the weak interaction dependence of the in situ radii of condensate boson atoms in a combined harmonic with one or two-dimensional deep optical lattice. The semiclassical approximation is employed to calculate the above mentioned parameters. The calculated results showed that the in situ radii depends crucially on the interatomic interaction. Our results can be extended to investigate the moment of inertia of condensate boson atoms in combined harmonic-optical potential as well as superfluidity nature of synthetically charged boson atoms in combined potential.

Understanding the behavior of multiple cavitation bubbles and their interactions is important for developing deeper insight into cavitation phenomena. Using a revised single-component multiphase Lattice Boltzmann method, the weak and strong interactions between two neighboring cavitation bubbles and the mutual interaction among a cluster of cavitation bubbles are simulated. The simulated bubble evolutions have satisfying agreement with previous experimental results. Details of the multiple bubble interactions (the pressure and velocity fields) are presented. In the case of two-bubble interactions, typical phenomena such as bubble toroidal deformation, micro-jets, the thinning of the liquid film, and bubble coalescence are successfully reproduced. The bubble radius changes under two-bubble weak interaction are adequately described by a revised 2-D Rayleigh-Plesset equation. The transition from the strong to weak interactions with increasing initial distance between the two bubbles is analyzed. The behaviors of a cluster of bubbles are also simulated, where the shield effect of outer layer bubbles and the micro-jets are accurately captured. The present multiphase Lattice Boltzmann method is a promising tool to investigate complex cavitation problems.

Summary Aggregation-induced emission (AIE) system has long been regarded as a promising substitute to overcome the aggregation-caused quenching in traditional luminescent liquid crystals, which could further enhance its efficiency and application. However, due to the intrinsic weak interaction between hybrid components, heterogeneous inorganic materials-induced AIE process was rarely reported. In this study, trace amounts of amorphous Ag2S microrods and an AIE-active liquid crystalline compound tetraphenylethylene-propylbenzene (TPE-PPE) were proposed to construct additional intense interaction to trigger AIE effect. The enhanced concentration of unsaturated Ag ions and excess positive charge on Ag2S surface promote a cation-π interaction with TPE-PPE, leading to a 36-fold increase in fluorescence, which is predominately high in luminescent liquid crystal system. To the best of our knowledge, this is the first report of the AIE process activated by cation-π interaction. This novel approach would provide guidance to fabricate high-luminescence meso phases for future luminescent display device., Graphical Abstract, Highlights • Amorphous Ag2S micro-rods construct additional intense interaction to trigger AIE effect • Unsaturated Ag ions and excess positive charge promote a cation-π interaction • This heterogeneous inorganic material induced a 36-fold enhancement in fluorescence, Microstructure; Nanoparticles; Optoelectronics

The present research is aimed at verifying design rules for cold-formed steel (CFS) members under axial compression when local-distortional buckling modes (LD) is achieved. Sets of experimental results previously available were applied to calibrate a shell finite element model addressed to survey the structural behavior of CFS lipped channels under LD bucking interaction. A large range of distortional-local slenderness ratio was considered in order to obtain numerical results of LD interaction including strong and weak interaction conditions. Based on both experimental and numerical results, the nature of LD interaction was assessed and the column strength variation was observed according with the representative slenderness variables, λL, λD and RλDL, respectively local and distortional slenderness factors and distortional-local slenderness ratio λD/λL. The column strength variation was established based on the Winter-type equation, conceived to cover the complete range of LD interaction. The proposed solution follows the direct strength method concept, is easy to apply and accurate enough for the structural design of lipped CFS columns. Additional research is under way to include other CFS types in the proposed design approach.

By means of first-principles calculations together with torque method, we investigated the magnetic moment and magnetocrystalline anisotropy energy (MAE) for monolayers of organometallic framework TM3C12S12 with transition metal element TM (ndm with n = 3–5 and m = 4–8). According to square planar ligand field with weak interaction, the magnetic moment follows -|m-5|+3 for 3d transition metals. Interestingly, we find that Re3C12S12 has huge MAE about 13.54 meV with an easy axis perpendicular to TM3C12S12 plane. Moreover, our calculations pointed out that the MAE of Re3C12S12 can further enhance to 20.97 meV with tensile strain 5%. Our results provide a reliable guideline to manipulate the MAE of the magnetic materials in magnetic storage devices.

A centrosymmetric square planar bis-ligand copper(II) complex, [Cu(HL)2](ClO4)2, with a potential tetradentate Schiff base, HL = 2-(2-(ethylamino)ethyliminomethyl)-6-ethoxyphenol, containing pendant side arm, has been prepared and characterized by elemental and spectral analysis and single crystal X-ray diffraction studies. The potential tetradentate Schiff base is trapped in its zwitterionic form and shows a bidentate bonding mode. Several weak forces like hydrogen bonding and C H∙∙∙π interactions lead to the formation of supra-molecular architecture. The existence of an anion⋯anion interaction between the perchlorate anions have been analyzed using DFT calculations, the Bader’s theory of atoms-in-molecules (AIM) and the non-covalent interaction index (NCI plot). The O⋯O distance is 2.848(2) A.

In the N-head manner the interaction between the thiazole and the Cu surface is stronger compared to the S-head manner. Chemisorptive bond is formed in the N-head manner while for the S-head manner only physisorptive interaction is observed. In the N-head manner the HOMO-1 plays the most important role in the σ-type bonding between the thiazole and the Cu atom as compared to the weak interaction with both σ- and π-character in the S-head manner.

The design and development of crystal structure is of immense significance in the realm of supramolecular chemistry. Each crystal is unique of its kind and distinguishes the different arrangement of atoms. However the assembly of these atoms is controlled by its geometry and chemical properties. This kind of structural diversity is widely observed in coordination polymers. In structural arrangement, building blocks play a major role towards architecting the different dimensionalities and accordingly such arrangements possess diverse applicability. Currently various architectures are developed with a wide variation in the building blocks. All the elements existing within the crystal structure works in union by supramolecular non-covalent interactions. The overall stability and diversity in the architecture widely depends on these weak non-covalent interactions which finally lead to different physical properties. Among the weak non-covalent interactions, hydrogen bonding, π-π interactions, Vander Waals attraction are implicitly predominating in developing individual architecture. The spatial orientation of the individual atoms or groups is significant for the development of weak interaction within the structure. The chemical environment and spatial arrangement of the building blocks also govern the distribution of the atoms or groups in the constructional arrangement. Binding arrangement between the building blocks define the diverse dimensionality or different nets of the coordination polymer. Sometimes the development of varying structure depends on the factors including growing environment like pH, solvent, counter ion of the coordination polymer etc. An in-depth introduction of the various building blocks and its importance in construction of different architecture has been discussed in this review. But the primary focus of the present review is to establish and emphasize the role of weak interactions towards architecting different coordination polymer. Our aim is to provide an obvious idea about the correlation between weak non-covalent interaction inside the architecture and the different structural diversity of coordination polymer.

We consider the dynamics of a heavy quantum tracer particle coupled to a non-relativistic boson field in R 3 . The pair interactions of the bosons are of mean-field type, with coupling strength proportional to 1 N where N is the expected particle number. Assuming that the mass of the tracer particle is proportional to N, we derive generalized Hartree equations in the limit N → ∞ . Moreover, we prove the global well-posedness of the associated Cauchy problem for sufficiently weak interaction potentials.

Particle like structures have been observed in many fields of science. In a homogeneous medium, a stable, standing pulse is a localized wave that may arise when nonlinear and dissipative effects are in balance. In this paper, we investigate certain phenomena associated with the dynamics of pulse solutions for a FitzHugh–Nagumo reaction–diffusion model. When two pulses are located far from one another initially, their weak interaction drives the subsequent slow dynamics. Our comprehension of the standing pulse profiles allows us to quantitatively characterize their interplay; when the diffusivity of the activator is small compared to that of the inhibitor, the two pulses repel. In addition, using a center-manifold reduction to study the presence of heterogeneities in the environment, we demonstrate that the pulses will move so as to maximize the strength of activation or minimize that of inhibition. The pulse motion will also be influenced by the reaction mechanism.

We study the structural stability of random coupled map lattice models of hyperbolic type under certain metrics. Furthermore, by describing the thermodynamic formalism of the underlying random spin lattice system, we prove the existence of equilibrium states for equi-Holder continuous random functions on lattice models under the conditions of random weak interaction and translation invariance and present some partial results on the uniqueness of equilibrium states.

The binding mechanism between ethyl viologen (EV) herbicide and lysozyme (Lys) was studied using spectroscopies and molecular docking. Apparent association constant (5.04 × 104 L/mol) was calculated using UV–Vis study and suggested the formation of a complex between Lys and EV. Fluorescence quenching of Lys occurred via a static quenching as confirmed by time-resolved data. Binding constant obtained using temperature dependent fluorescence quenching and strong binding affinity (15.8 ± 0.12 × 104 L/mol at 298 K) between Lys and EV has been observed. The mode of interaction studied using thermodynamic parameter, and weak force is responsible for the formation of Lys-EV complex. The binding distance between EV and Lys was found to be 1.57 nm indicating a non-radiative energy transfer process. There is no clear evidence of significant changes in the structure of Lys in the presence of EV. Also, experimental results for the Lys-EV interaction were in agreement with those finding of theoretical simulations.

This paper investigates a variable-coefficient nonlinear Schrodinger equation for an inhomogeneous optical fiber. Numerical one- and two-solitonic envelopes of the electrical field via the fourth-order split-step Runge–Kutta, split-step Fourier and Runge–Kutta methods with equal grids in the τ axis and equal grids in the ξ axis are graphically presented, respectively, where τ and ξ represent the retarded time and normalized distance along the fiber. 2-norm of the relative errors between the analytical solutions under the Painleve integrability condition and numerical solutions are given, where the CPU time is also shown. Relative errors and CPU time of the numerical one- and two-soliton solutions with equal grids in the ξ axis are bigger than those with equal grids in the τ axis, which does not mean that the results with equal grids in the ξ axis are infeasible. Compared with the numerical solutions with equal grids in the τ axis, those with equal grids in the ξ axis are closer to the analytical solutions without the Painleve integrability condition. With respect to the relative errors and CPU time, one could choose the split-step Fourier method to derive the numerical one-soliton solutions, while the numerical two-soliton solutions are gotten with the RK method. The attenuation coefficient makes the amplitudes of the solitons decrease, the group velocity dispersion coefficient leads to the periodic solitons, while the effect of the attenuation coefficient is more obvious than that of the nonlinearity parameter. Effects of η R , 1 and η I , 1 on the solitonic weak interaction between the two solitons are investigated: Solitonic weak interaction between the two solitons enhances with η R , 1 and η I , 1 increasing, where η R , 1 and η I , 1 are the frequencies of the two solitons.

Low-temperature gaseous elemental mercury (Hg0) abatement is an objective demand in industrial flue gas treatment. In this work, we proposed a new approach for Hg0 capture via weak interaction of ionic liquids. Ionic liquids with varied anions (1-butyl-3-methylimidazolium thioacetate ([Bmim][ThAc]), 1-butyl-3-methylimidazolium diethyldithiocarbamate ([Bmim][DTCR]), and 1-butyl-3-methylimidazolium ethylxanthate ([Bmim][EX])) were designed and synthesized. The interaction energies between ionic liquids and elemental mercury were proved to be positively related to mercury removal efficiency, revealing that the electrostatic interaction derived physical adsorption from anions is the dominant factor affecting mercury removal performance. [Bmim][ThAc] with the largest anionic electrostatic interaction energy showed the best mercury abatement performance, achieving a Hg0 removal efficiency of over 98% and an adsorption capacity of 10.66 mg/g at 50 oC. The influence of temperature and the results of mercury temperature-programmed desorption (Hg-TPD), X-ray photoelectron spectroscopy (XPS) further confirmed that the ionic liquid combines with elemental mercury through physical adsorption. The work provides a new perspective on designing high-efficiency sorbents for mercury removal at low temperature.

Faced with the problem of high viscosity of heavy oil, revealing interaction mechanism of viscosity reduction from molecular level is of significance for scientifically designing viscosity reducers. Therefore, molecular dynamics (MD) and quantum mechanics (QM) simulations were combined to conduct a profound research on viscosity reduction mechanism of heavy oil. Three kinds of viscosity reducers (VRs) used in experiment were modeled and inserted into the heavy oil box systems constructed for simulation. By comparing average cluster sizes of asphaltenes in each system, and interactions between the characteristic atoms in the VRs’ branches and asphaltenes, the difference in the effects of different viscosity reducers were fully understood. After analyzing the π-π stacking forms among asphaltenes-asphaltenes, asphaltenes-resins, and resins-resins in different simulation systems, a potential viscosity reduction mechanism was proposed. The strong face-face stacking between asphaltenes and asphaltenes in heavy oil is converted into a relatively weaker face-face stacking of asphaltene-resin, with weak interaction type and strength among heavy oil molecules further explored. Finally, a criterion for screening solvents was put forward after investigating the property of different solvents, toluene and kerosene. Molecule simulation was carried out to reveal the mechanism for viscosity reduction of heavy oil under molecular level, which made a contribution to the exploration of heavy oil.

Conventional heating and cooling systems consume fossil fuels and release toxic gases into the environment, so sustainable heating and cooling systems are urgently needed. To mitigate this perplexity, photon particles are being decoded by the Bose–Einstein ( B-E ) photon distribution mechanism in the Helium assisted glazing wall to cool the building naturally by inducing photonic band-gap of cooling state photons. This cooling-state photon denoted, as the Hossain Cooling Photon ( HcP − ). Once need this HcP − can be transformed into a thermal state photon, denoted as the Hossain Thermal Photon ( HtP − ) formed by Higgs Bosons ( H → γγ − ) electromagnetic quantum field utilizing by two diode thermal semiconductor. Because the H → γγ − quantum field is initiated by an extremely short-range weak force that enforces the electrically charged HcP − quantum get excited to transform it into an HtP − . The formation of HcP − and the transformation of HtP − are being demonstrated by a series of mathematical tests that confirms the viability of the decoded photons ( HcP − and HtP − ) are actively feasible into the glazing wall to cool and heat the premises naturally.

Increasing concerns about capture and separation of CO2 and its impact on the global warming are motivating researchers to discover new materials and strategies for efficient CO2 capture. Here, we explored the possibility of conductive Fe/Nx clusters embedded in graphene (Fe/Nx/G) as an adsorbent for electrocatalytically switchable CO2 capture. Using density functional theory including long-range dispersion corrections, we investigated the adsorption process of CO2 on Fe/Nx/G (x = 0, 2, and 4) systems with various charge states. We found that CO2 molecule - forms weak interaction with the neutral Fe/Nx/G systems. On the contrary, the adsorption behavior of CO2 molecule on the Fe/Nx/G systems can be significantly enhanced by adding extra charges into the Fe/Nx/G. Our results show that by removing the charges, CO2 molecule automatically desorbs from Fe/N4/G. Thus, by switching on/off the charges carried by Fe/Nx/G systems the CO2 capture/release procedures can be easily controlled without any energy barrier. Moreover, these Fe/Nx/G systems are highly selective for separating CO2 from its mixtures with methane, hydrogen, and nitrogen. These predictions open the route for the further studies of charge-modulated systems with switchable capture/release capabilities that present high selectivity for CO2.

The lifetime of a Λ particle embedded in a nucleus (hypernucleus) decreases from that of free Λ decay mainly due to the opening of the Λ N → N N weak decay channel. However, it is generally believed that the lifetime of a hypernucleus attains a constant value (saturation) for medium to heavy hypernuclear masses, yet this hypothesis has been difficult to verify. This paper presents a direct measurement of the lifetime of medium-heavy hypernuclei that were hyper-fragments produced by fission or break-up from heavy hypernuclei initially produced with a 2.34 GeV photon-beam incident on thin Fe, Cu, Ag, and Bi target foils. For each event, fragments were detected in coincident pairs by a low-pressure multi-wire proportional chamber system. The lifetime was extracted from decay time spectrum formed by the difference of the time zeros between the pairs. The measured lifetime from each target is actually a statistical average over a range of mass with mean about 1/2 of the target mass and appears to be a constant of about 200 ps. Although this result cannot exclude unexpected shorter or longer lifetimes for some specific hypernuclei or hypernuclear states, it shows that a systematic decrease in lifetime as hypernuclear mass increases is not a general feature for hypernuclei with mean mass up to A ≈ 130 . On the other hand, the success of this experiment and its technique shows that the time delayed fissions observed and used by all the lifetime measurements done so far on heavy hypernuclei could likely have originated from hyper-fragments lighter than the assumed masses.

The flotation of stibnite with Pb 2+ as an activator was examined with micro-flotation tests, inductively coupled plasma mass spectrometry (ICP-MS) experiments and density functional theory (DFT) calculations. It was found that at a pH of 6.5, the addition of Pb(NO 3 ) 2 notably improved the flotation efficiency of stibnite with butyl xanthate (BX). At a pH of 6.5, Pb 2+ was the dominant species adsorbing at the stibnite surface. DFT calculations implied that Pb 2+ could adsorb at five different sites on the stibnite surface. Furthermore, BX could adsorb onto the Pb sites at the Pb-activated surface and the Sb sites of the un-activated surface, while the adsorption of BX on the Pb-activated surface is more stable. Partial density of states (PDOS) analysis revealed that the poor overlapping between the S 3p orbital of BX and the Sb 5s orbital accounts for the weak interaction between BX and the un-activated surface. For the Pb-activated surface, the Pb 6p orbital and the S 3p orbital of BX were efficiently overlapped with each other, resulting in a relatively stronger interaction between BX and the activated surface. The DFT simulation provides a deep insight into the role of Pb 2+ during the activation flotation of stibnite.

Photon particle has been modeled to be decoded by the curtain wall of the building to create a natural cooling and heating system for a building by implementing the Bose-Einstein (B-E) photon distribution mechanism into Helium assisted building curtain wall where the photonic band gap state photon will be locally induced to cool the building naturally by the cooling state of the photons. This cooling state photon, denominated as Hossain Cooling Photon (HcP−). Once needed, this (HcP−) can be transformed into thermal state photon by implementing the quantum Higgs Boson BR(H → γγ−) to create the electromagnetic field (EmF) using two diode thermal semiconductors. Just because Higgs boson BR (H → γγ) quantum field has extremely short range of weak force that initiates Higgs Boson BR (H → γγ) quantum get excited. Therefore, electrically charged cooling state photon (HcP−) will be transformed into a thermal stage photon, referred to here as the Hossain Thermal Photon (HtP−). To confirm this HcP− formation and transformation it into HtP−, a series of mathematical tests has been performed which revealed that formation and transformation of HcP− and HtP− are indeed doable to decode the photons into the curtain wall to cool and heat the building naturally.

This paper focuses on Hermann Weyl’s two-component theory and frames it within the early development of different theories of spinors and the history of the discovery of parity violation in weak interactions. In order to show the implications of Weyl’s theory, the paper discusses the case study of Ettore Majorana’s symmetric theory of electron and positron (1937), as well as its role in inspiring Case’s formulation of parity violation for massive neutrinos in 1957. In doing so, this paper clarifies the relevance of Weyl’s and Majorana’s theories for the foundations of neutrino physics and emphasizes which conceptual aspects of Weyl’s approach led to Lee’s and Yang’s works on neutrino physics and to the solution of the theta-tau puzzle in 1957. This contribution thus sheds a light on the alleged “re-discovery” of Weyl’s and Majorana’s theories in 1957, by showing that this did not happen all of a sudden. On the contrary, the scientific community was well versed in applying these theories in the 1950s on the ground of previous studies that involved important actors in both Europe and United States.

The Texas AM and we do not use the long end cap approximation, instead our short endcap electrodes are closed and capable of being placed at an arbitrary potential. This geometry is optimized for observing β-delayed proton decays, but is also well suited for other in-trap and post-trap precision decay experiments. In addition to presenting an overview of the TAMUTRAP facility, we demonstrate that our unique Penning trap is able to measure masses with a precision similar to typical trap designs.

Electric and thermal transport properties of a $\nu=2/3$ fractional quantum Hall junction are analyzed. We investigate the evolution of the electric and thermal two-terminal conductances, $G$ and $G^Q$, with system size $L$ and temperature $T$. This is done both for the case of strong interaction between the 1 and 1/ 3 modes (when the low-temperature physics of the interacting segment of the device is controlled by the vicinity of the strong-disorder Kane-Fisher-Polchinski fixed point) and for relatively weak interaction, for which the disorder is irrelevant at $T=0$ in the renormalization-group sense. The transport properties in both cases are similar in several respects. In particular, $G(L)$ is close to 4/3 (in units of $e^2/h$) and $G^Q$ to 2 (in units of $\pi T / 6 \hbar$) for small $L$, independently of the interaction strength. For large $L$ the system is in an incoherent regime, with $G$ given by 2/3 and $G^Q$ showing the Ohmic scaling, $G^Q\propto 1/L$, again for any interaction strength. The hallmark of the strong-disorder fixed point is the emergence of an intermediate range of $L$, in which the electric conductance shows strong mesoscopic fluctuations and the thermal conductance is $G^Q=1$. The analysis is extended also to a device with floating 1/3 mode, as studied in a recent experiment [A. Grivnin et al, Phys. Rev. Lett. 113, 266803 (2014)].

A series of silver monoimidazol-2-ylidene chlorides and silver bisimidazol-2-ylidene tetraphenylborates, bearing pendant N-β-chloroethyl (-CHEt-CH2Cl; -CHMe-CHPhCl) and N-vinyl (-CEt = CH2; -CMe = CHPh) substituents were synthesized and their structure analysed by IR, mass spectra and NMR. Stereogenic carbon atoms give place to enantiomerically pure carbenes. Organized N-pendant groups provide steric protection and stabilization of the reactive carbenes sites. The bulky substituents acquired recurrent similar conformations that were attributed to the presence of non-classical Cl⋅⋅⋅N and C-H⋅⋅⋅Ag stabilizing interactions. The weak interactions Cl⋅⋅⋅N and C-H⋅⋅⋅Ag were deduced from the close atomic contacts and directionality the bonds in the X-ray diffraction analysis. DFT calculations of the optimised geometries, electrostatic potential, electron density distribution, critical points of the non-covalent weak bonds and critical points of the Laplacian function of the electrostatic potential confirmed the stabilizing character of the weak interaction. Crystals of di(1,3-bis[1′-chlorobutan-2′-yl]-imidazolium)-silver trichloride were isolated from a solution of (1,3-bis[(R)-1′-chlorobutan-2′-yl]-imidazol-2-ylidene)-silver chloride. As far as we know, this is a first example of this free D3h monomer of AgCl32− in the solid state.

The results of analysis and numerical simulation of evolution and interaction of the N-vortex structures of various configuration and different vorticities in the continuum including atmosphere, hydrosphere and plasma are presented. It is found that in dependence on initial conditions the regimes of weak interaction with quasi-stationary evolution and active interaction with the “phase intermixing”, when the evolution can lead to formation of complex forms of vorticity regions, are realized in the N-vortex systems. For the 2-vortex interaction the generalized critical parameter determining qualitative character of interaction of vortices is introduced. It is shown that for given initial conditions its value divides modes of active interaction and quasi-stationary evolution. The results of simulation of evolution and interaction of the two-dimensional and three-dimensional vortex structures, including such phenomena as dynamics of the atmospheric synoptic vortices of cyclonic types and tornado, hydrodynamic 4-vortex interaction and also interaction in the systems of a type of “hydrodynamic vortex – dust particles” are presented. The applications of undertaken approach to the problems of such plasma systems as streams of charged particles in a uniform magnetic field B and plasma clouds in the ionosphere are considered. It is shown that the results obtained have obvious applications in studies of the dynamics of the vortex structures dynamics in atmosphere, hydrosphere and plasma.

Diamino protic ionic liquids (DPILs) possess a wide application prospect in the field of gas separation and absorption. In this work, two kinds of DPILs, dimethylethylenediamine 4-fluorophenolate ([DMEDAH][4-F-PhO]) and dimethylethylenediamine acetate ([DMEDAH][OAc]) were selected to investigate the microstructure properties and interaction mechanism of [DMEDAH]+ cations with different [4-F-PhO]-/[OAc]- anions by density functional theory (DFT) method. The stable configurations were determined at B3LYP/6-311+G (d, p) level, and the effects of solvent water molecules on the structure were investigated. Based on this, the different interaction mechanisms and the structural/charges parameters were revealed.

Zinc oxide nanosheet (ZnONS) is a promising road to deliver numerous anticancer drugs (5-FU, 6-MP, GB, and CP) in the human body. The electronic properties of the anticancer drugs/ZnONS studied by using DFT method, which implemented in the quantum espresso package. Our finding shown that ZnONS has a semiconductor behavior. Interestingly, the electronic band gap of the 5-FU/ZnONS and GB/ZnONS is decreased, but they still have semiconductor behaviors. For 6-MP/ZnONS, it is increased and converted to n-type semiconductor for CP/ZnONS structure. According to acquired findings, the complex structures became more stable and lower reactive due to the total energy of these complex structures is increased compared to pristine ZnONS. All complex structures are required higher excitation energy to transfer an electron due to the chemical hardness of all complex structures is decreased, but the 6-MP/ZnONS structure has the opposite behavior. There is a weak interaction between ZnONS and (5-FU, 6-MP, and GB) and good interaction between the ZnONS and CP due to the electrophilic of these structures has lower and higher values, respectively. Concisely, ZnONS considered the greatest substrate to carry all these anticancer drugs.

The possibility of using mixed crystals highly doped with rare earth ions (REIs) as physical systems for creating fast quantum computers with a sampling time of nanoseconds is discussed. The electronic 4f states of rare earth ions with small values of the diagonal elements of the Judd-Ofelt matrix U(2) are proposed as optical frequency qubit levels. CNOT and other conditional gate operations are performed by exciting the rare earth ion into the 4f state with a large diagonal element of U(2), causing a Stark blockade. It is found that the main interaction responsible for this blockade is the quadrupole-quadrupole interaction. The large inhomogeneous broadening of the frequencies of the electronic transitions in mixed crystals and the weak interaction of 4f electrons with phonons make it possible to achieve a high computation rate and a long decoherence time of the qubits. An ensemble of closest REIs is described that can act as an OQC instance; the frequencies of the corresponding qubits can be found using the spectral hole burning method., 15 pages, 3 tables, 2 figures

We study the possibility that light dark matter can be produced with right relic density by the decay of other dark sector particles. We study this possibility in a model with right-handed neutrinos, a dark sector singlet scalar and a dark sector singlet fermion. The decay of the heavier dark sector singlet scalar gives rise to the lighter dark sector singlet fermion which serves as the dark matter candidate. We show that the right dark matter relic density can be produced by the decay of the dark sector singlet scalar. We find that the mass of the dark sector singlet fermion can be GeV scale or MeV scale and the interaction of the dark sector singlet fermion is very weak. The dark sector singlet scalar can have a mass of GeV-TeV scale and can have weak scale interactions with the Standard Model(SM) particles. So, in this scenario, dark matter has an interaction with the SM much weaker than the weak interaction, but the dark sector still has weak scale interaction with the SM., Comment: 18 pages, 7 figures, version published in PLB

Graphene is a single layer of graphite whose carbon atoms are arranged in a hexagonal form. On the other side, doxorubicin (DOX) is a drug widely used for the treatment of various cancer diseases. In this work, we performed calculations within the Density Functional Theory (DFT) framework in order to obtain both structural and electronic properties of the graphene interacting with DOX. The results show that, in the most stable conformation, DOX interacting with pristine graphene has a binding energy of approximately 0.5 eV. Likewise, it was also verified that no major changes in the intrinsic electronic properties of graphene. Ab Initio Molecular Dynamics (AIMD) calculations show that, even at room temperature (300 K), there is a weak interaction between graphene and DOX.

It is proposed a molecular tweezer, which makes possible to design a scaffold structure, allowing to trap organic molecules, regardless of the size of the guest. Weak carbon-carbon and carbon-hydrogens interactions stabilized the compound. The analysis carried out with the Grimme’s dispersion correction allow to quantify the weak interaction between the molecular tweezer and the guest. These assumptions were confirmed into the framework of quantum theory of atoms in molecules, due to the existence of bond critical points connecting carbon and hydrogen tweezer’s atoms and carbon atom of the guest species. The density of states shows that it is possible to observe that the only contribution near the active regions is made by the guest species. The tweezer molecule is the perfect host for organic molecules, because there is no electronic interaction between them. The electronic properties of the guest species remains unchanged under the molecular tweezer interaction.

Based on the previous work on nonequilibrium solvation model by the authors, Intermolecular charge-transfer electronic excitation of tetracyanoethylene (TCE)/tetramethylethylene (TME) π -stacked complex in dichloromethane (DCM) has been investigated. For weak interaction correction, dispersion corrected functional DFT-D3 is adopted for geometry optimization. In order to identify the excitation metric, dipole moment components of each Cartesian direction, atomic charge, charge separation and Δ r index are analyzed for TCE/TME complex. Calculation shows that the calculated excitation energy is dependent on the functional choice, when conjuncted with suitable time-dependent density functional, the modified nonequilibrium expression gives satisfied results for intermolecular charge-transfer electronic excitation.

We present a study of Michel parameters in leptonic τ decays using experimental information collected at the Belle detector. Michel parameters are extracted in the unbinned maximum likelihood fit of the (τ∓→l∓νν; τ±→π±π0ν) (l=e, μ) events in the full nine-dimensional phase space. We exploit the spin-spin correlation of tau leptons to extract ξρξ and ξρξδ in addition to the ρ and η parameters. Sensitivity of the method and systematic effects will be discussed.

The dispersion of graphene in five different alcohol solvents was investigated by evaluating the binding energy between graphene and alcohol molecules using DFT-D method. The calculation showed the most stable binding energy appeared at the distance of ∼3.5 A between graphene and alcohol molecules and increased linearly as changing the alcohol from methanol to 1-pentanol. The weak interaction was further graphically illustrated using the reduced density gradient method. The theoretical study revealed alcohols with more carbon atoms could be a good starting point for screening suitable solvents for graphene dispersion.

Using soliton perturbation theory, we analytically study weak interaction for a higher-order nonlinear Schrodinger equation. An ansatz consists of two well-separate single solitons is considered and slow variation of solitons parameters are found. Twelve different scenarios for when the initial velocities are zero are observed. A good comparison is found between numerical and analytical results.

The NH, SO and CO van der Waals complexes with imidazole are characterized using highly correlated ab initio methods. The aim is to compare the behavior of greenhouse effect gases and pollutants in the presence of imidazole for predicting the ability of new materials, such as Zeolite Imidazolate Frameworks (ZIF's), for CO capture, storage and gas filters. Imidazole is considered as the simplest model to study the nature of host-guest interactions in ZIF's. Hydrogen bonding plays an important role in these polar gas capture processes, leading to three equilibrium structures of the imidazole + NH, five of the imidazole + SO, and twelve of the imidazole + CO. Real harmonic frequencies confirm the minimum energy character of these geometries. The complexation processes carry out important changes in the charge distribution of the ring. Binding energies calculated with CCSD(T)-F12 theory predict a favored adsorption of ammonia with respect to CO. In this case, the formation of intramolecular bonds involving the unprotonated nitrogen is clearly favored energetically. The binding energy corresponding to the most stable structure I1A of SO is approximately twice of the corresponding value of CO. Carbon monoxide presents the largest number of possible equilibrium structures which assure its capture by solid ZIF's although binding energies are relatively low., This research was supported by a Marie Curie International Research Staff Exchange Scheme Fellowship within the 7th European Community Framework Program under grant n PIRSES-GA- 2012-31754, the FIS2013-40626-P and FIS2016-76418-P projects of the MINECO, Spain. The authors also acknowledge the COST Actions 1401 and 1405. S.D. acknowledges MAEC-ACID (Spain) for the grant.

Amino acids were placed with maximal filling on the surface of a CNT via hydrogen bonding and H/π interactions. The interaction structures and properties of assembled complexes were investigated via the density functional tight-binding method. The structural parameters and interaction energies were analyzed to identify the weak interaction strengths. We found that the H/π interactions between amino acids and CNTs play more important roles than the hydrogen bonds between amino acids in stabilizing the complex structures. The effect of CNT chirality and amino acid type were also studied. Furthermore, the HOMOs and LUMOs of the representative complexes were also studied to illustrate the interactions. Our data is helpful in the modification of CNTs by biomolecules.

The electronic and geometric structures of the Sr/Si(111)-3 × 2 surface were investigated by scanning tunnelling microscopy and scanning tunnelling spectroscopy. The honeycomb-chain (HCC) model may be used to describe the reconstruction structure of the Sr/Si(111)-3 × 2 surface. Furthermore, one-dimensional (1D) concerted motion of Sr atom chains on the Sr/Si(111)-3 × 2 surface was observed at room temperature. Three reasons contribute to this 1D self-diffusion: low metal coverage of the Sr/Si(111)-3 × 2 reconstruction surface, weak interaction between the Sr and Si substrate, and surface vacancies and thermal fluctuation energy at room temperature. From this study, the origin of the long-existing blurred low energy electron diffraction pattern of alkali-earth metal induced-Si(111)3 × 2 surface was clarified, and the self-diffusion of metal atoms at room temperature also explains the common phase transition phenomenon on these reconstructed surfaces.

Recent phenomenological analysis of experimental data on DIS processes induced by charged leptons and neutrinos/antineutrinos beams on nuclear targets by CTEQ collaboration has confirmed the observation of CCFR and NuTeV collaborations, that weak structure function F 2 A Weak ( x , Q 2 ) is different from electromagnetic structure function F 2 A EM ( x , Q 2 ) in a nucleus like iron, specially in the region of low x and Q 2 . In view of this observation we have made a study of nuclear medium effects on F 2 A Weak ( x , Q 2 ) and F 2 A EM ( x , Q 2 ) for a wide range of x and Q 2 using a microscopic nuclear model. We have considered Fermi motion, binding energy, nucleon correlations, mesonic contributions from pion and rho mesons and shadowing effects to incorporate nuclear medium effects. The calculations are performed in a local density approximation using a relativistic nucleon spectral function which includes nucleon correlations. The numerical results in the case of iron nucleus are compared with the experimental data.

Using finite-temperature determinant quantum Monte Carlo algorithm, we study the effective pairing susceptibility of different pairing channels in the two-dimensional Hubbard model, to determine the dominant pairing channels in different parameter regimes. At half-filling, we can access low enough temperatures and find the dominant pairing is the d x 2 − y 2 -wave. While in the doping case, we are limited to some finite temperatures due to the sign problem of the determinant quantum Monte Carlo algorithm. When the doping is not very heavy, the dominant pairing channel keeps to be the d x 2 − y 2 -wave. While at low electron densities, the dominant pairing channel switches to the d x y -wave. In additional, there's a small region of the s ⁎ -wave pairing at weak interaction strength and close to half-filling. Except for the s ⁎ -wave regime, the interaction strength and the temperature seem to only have slight effect on the dominant pairing channels.

Native lactoferrin (U-Lf) forms predominantly soluble complexes with native (U-WPI) or denatured (H-WPI) whey protein isolate proteins at all mixing ratios, forming weakly turbid solutions and charge neutrality at a Lf to WPI ratio of 2.0, w/w. This may be due to an asymmetrical charge spacing between the two interacting protein species, resulting in a weak interaction and soluble complexes. Denatured lactoferrin (H-Lf) strongly interacts with U-WPI or H-WPI, with highly turbid solutions formed at certain ratios. For H-Lf/U-WPI, maximum turbidity and charge neutrality was observed at a ratio of 2.0, w/w, with turbidity decreasing and zeta potential increasing either side of this ratio. H-Lf/H-WPI formed highly turbid solutions and neutral complexes at a ratio of about 2.0, w/w; however, the solution remained highly turbid at higher ratios despite the increasing charges of the complexes. Denaturation may make the proteins less flexible allowing desolvation leading to precipitation rather than coacervation.

Anti- and syn-isomers of benzo-1,2-dipyrene were synthesized, and nonidentical experimental absorption spectra were observed. The B3LYP, B3LYP-D3, ωB97XD, and optimally tuned long-range corrected (LC) BOP functionals were assessed. B3LYP and B3LYP-D3 underestimated and ωB97XD overestimated the fundamental gaps and their following optical gaps in both isomers. The LC-BOP functional with the range separation parameter (µ=0.18) using the geometries optimized with LCgau-BOP + LRD reproduced the experimental absorption spectra of both isomers well. Therefore, in the case of the absorption spectrum calculation of the excimer-like isomers, it is significant to include both the weak interaction term and long-range Hartree-Fock exchange interaction appropriately.

Thermophysical properties of solvent are set of data that are essential for designing processes in industry. But in the absence of experimental data, an accurate predictive method is required. In this context, density (ρ) and viscosity (η) of sulfolane with glycerol and 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide have been measured over the entire range of composition with temperature ranging from 298.15 K to 363.15 K at atmospheric pressure. From these experimental values, thermal expansion (α), excess molar volume (VE), viscosity deviation (Δη) and Gibbs free energy (ΔG) were calculated. The predicted values were close to the corresponding experimental data with all the standard deviation lower than 1 × 10−3. Quantum chemical based COSMO-RS was used to predict the molecular interaction and non-ideal liquid phase activity coefficient for all mixtures. It has been interpreted that strong interaction for the sulfolane + [BMIM][NTf2] system, meanwhile weak interaction was deduced for the sulfolane + glycerol system. The molar enthalpy (ΔH), entropy (ΔS) and Gibbs free energy of activation (ΔG) of viscosity were calculated. Simultaneous effects of composition and temperature for the binary mixtures were also reported.

The dimerization of N -hydroxyurea (NH 2 CONHOH) has been investigated by FTIR matrix isolation spectroscopy and DFT(B3LYP)/6-311++G(2d,2p) calculations. The analysis of NH 2 CONHOH/Ar matrix spectra and comparison with theoretical ones reveal the formation of two types of dimers with a strong OH⋯O hydrogen bond. There is an additional weak interaction between the oxygen atom of the OH group of the proton donor molecule and the NH or NH 2 group of the proton acceptor in both dimers, respectively. The identified structures correspond to local minima on the PES. The formation of the less stable structures not the most stable ones indicates that the creation of N -hydroxyurea dimers is related to the dipole-dipole interaction at the initial stage of the dimerization process, which favours generation of polar dimers.

Two previously isolated cytotoxic complexes [(η(6)-p-cymene)Ru(κ(2)-CF3COCHCOC5H3O)L](n+) (L=Cl (1); n=0, pta (2) (pta=1,3,5-triaza-7-phosphaadamantane); n=1) were investigated for their selectivity and ability to interact with DNA G-quadruplex adopted by d[G3ATG3ACACAG4ACG3] (3) whose topology exhibits diagonal, edge-type and double-chain reversal loops. Structural changes were followed using high-resolution NMR techniques in the presence of 1 and 2. Results showed weak interaction between the organoruthenium complexes and G-quadruplex. Moreover, no significant changes in thermal stability were confirmed by a UV-melting assay for both 1 and 2. These findings emphasize that anticancer activity of Ru(II) complexes may not be correlated with binding to nucleic acid like G-quadruplex.

Opening a sizable band gap in the zero-gap silicene is a key issue for its application in nanoelectronics. We design new 2D silicene and GaP heterobilayer (Si/GaP HBL) composed of silicene and monolayer (ML) GaP. Based on first-principles calculations, we find that the interaction energies are in the range of −295.5 to −297.5 meV per unit cell, indicating a weak interaction between silicene and gallium phosphide (GaP) monolayer. The band gap changes ranging from 0.06 to 0.44 eV in hybrid HBLs. An unexpected indirect–direct band gap crossover is also observed in HBLs, dependent on the stacking pattern. These provide a possible way to design effective FETs out of silicene on GaP monolayer.

Weak dipolar interactions exist widely in various atomic, nuclear and molecular systems, and could be utilized to implement the desired quantum information processings. However, these interactions are relatively weak and hard to be measured precisely. Here, we propose an approach to detect such a weak interaction by probing the transport of a single waveguide-photon scattered by two aside qubits with a single dipolar exchange-interaction. By a full quantum theory of photon transports in optical waveguide, we show that the dipolar interaction between the aside two qubits significantly influence the transmitted spectra of the photon traveling along the one-dimensional waveguide. Thus, probing the relevant changes in the transmitted spectra and the transmission probability distribution specifically for the resonant photons, compared with those scattered by the two individual qubits, the information of the single dipolar interaction between the qubits could be extracted. The feasibility of the proposal is also discussed.