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Coarse-grained (CG) molecular models greatly reduce the computational cost of simulations allowing for longer and larger simulations, but come with an artificially increased acceleration of the dynamics when compared to the parent atomistic (AA) simulation. This impedes their use for the quantitative study of dynamical properties. During coarse-graining, grouping several atoms into one CG bead not only reduces the number of degrees of freedom but also reduces the roughness on the molecular surfaces, leading to the acceleration of dynamics. The RoughMob approach [M. K. Meinel and F. Müller-Plathe, J. Phys. Chem. B 126(20), 3737–3747 (2022)] quantifies this change in geometry and correlates it to the acceleration by making use of four so-called roughness volumes. This method was developed using simple one-bead CG models of a set of hydrocarbon liquids. Potentials for pure components are derived by the structure-based iterative Boltzmann inversion. In this paper, we find that, for binary mixtures of simple hydrocarbons, it is sufficient to use simple averaging rules to calculate the roughness volumes in mixtures from the roughness volumes of pure components and add a correction term quadratic in the concentration without the need to perform any calculation on AA or CG trajectories of the mixtures themselves. The acceleration factors of binary diffusion coefficients and both self-diffusion coefficients show a large dependence on the overall acceleration of the system and can be predicted a priori without the need for any AA simulations within a percentage error margin, which is comparable to routine measurement accuracies. Only if a qualitatively accurate description of the concentration dependence of the binary diffusion coefficient is desired, very few additional simulations of the pure components and the equimolar mixture are required. [ABSTRACT FROM AUTHOR]

In nonequilibrium statistical physics, quantifying the nearest (and higher-order) neighbors and free volumes of particles in many-body systems is crucial to elucidating the origin of macroscopic collective phenomena, such as glass/granular jamming transitions and various aspects of the behavior of active matter. However, conventional techniques (based on a fixed-distance cutoff or the Voronoi construction) have mainly been applied to equilibrated, homogeneous, and monodisperse particle systems. In this paper, we implement simple and efficient methods for local structure analysis in nonequilibrium, inhomogeneous, and polydisperse hard disk systems. We show how these novel methods can overcome the difficulties encountered by conventional techniques as well as demonstrate some applications. [ABSTRACT FROM AUTHOR]

This paper provides a comprehensive study of the impact of the gate recess depth (RD) on the GaN-on-Si MOS-HEMTs DC performances. IDS = f(VGS) and IDS = f(VDS) measurements are conducted at 25 and 150 °C, respectively, in forward and blocking modes. The gate recessed depth (50, 150, and 350 nm) is modulated by adjusting the plasma etching time, which is a critical step for improving the dielectric/GaN interface quality and the gate channel electron mobility. Three distinct regions can be defined separately: the bottom, the sidewall, and the corner region being the junction between the two previous regions. To assess the impact of gate recessed depth (RD) on the several mobilities around the gate cavity first, we applied our previous methodology allowing us to extract the bottom (μbot) and the entire sidewall region mobility (μT), without distinction from the corner. The mobility of the transverse region was found surprisingly to increase with deeper RD. To gain insight into the impact of the RD on this transverse section, a new extraction methodology is proposed to extract separately the gate corner (μcorner) and sidewall (μSW) mobility. These extractions show that the corner mobility is found to be reduced compared to the sidewall one (μcorner < μSW) evidencing the different weighting contributions over the transverse mobility. Moreover, these mobilities are found to be more degraded compared to the bottom one, highlighting the different contributions on the on-state resistance (RON). Indeed, the on-state resistance is lowered with the shallower RD due to the reduced sidewall resistance contribution (lower sidewall length) and despite the incremental contribution of the bottom resistance (larger effective gate length). However, the shallower RD shows an increase in the drain–source leakage current in reason of a lower gate electrostatic control. Technology Computer Aided Design (TCAD) simulations of the three RD morphologies are carried out to validate the experimental trends and the proposed methodology. [ABSTRACT FROM AUTHOR]

Original lidar return signals are covered by high levels of noise that seriously affect the accuracy of subsequent data processing and inversion. Therefore, it is important to separate the effective signal from the returned signal with noise interference. In this paper, an efficient denoising method based on the variational mode decomposition (VMD) algorithm optimized using the global search strategy-based whale algorithm and the total variational stationary wavelet transform (GSWOA-VMD-SWTTV) is proposed, and this method is applied to denoising of lidar return signals. First, the global search strategy-based whale optimization algorithm (GSWOA) is used to acquire the optimal parameters of the VMD algorithm adaptively, and the lidar return signal is then decomposed by global search strategy-based whale optimization algorithm (GSWOA)-VMD. The effective modal components are then determined using the cross-correlation coefficient method from the decomposed modal components, and total variation stationary wavelet denoising is performed on each effective mode. Finally, the effective modes are reconstructed to obtain a clean lidar return signal. Moreover, to provide further verification of the effectiveness of the proposed method, it is compared with the ensemble empirical mode decomposition (EEMD) method, the complete EEMD with adaptive noise (CEEMDAN) method, the singular value decomposition (SVD) method, and the wavelet threshold method under sunny, cloudy, and dusty weather conditions. The experimental results demonstrate the superior noise reduction performance of the proposed algorithm, which can filter out strong noise from the signal while retaining the complete signal details without distortion; additionally, the proposed method has the highest signal-to-noise ratio and lowest mean square error. [ABSTRACT FROM AUTHOR]

Among the numerous advantages of the high-power impulse magnetron sputtering (HiPIMS) technique, the most important is the enhanced ionization degree of sputtered species contributing to the film growth. Consequently, the quality of deposited thin films is highly improved. Still, the optimization process is challenging due to the complexity associated with the intricate transport of the sputtered species, ionized or neutrals. The scarce knowledge available on the spatial distribution of these species when operating a HiPIMS discharge makes the quantitative prediction of any deposition feature particularly difficult. In this paper, we discuss the influence of experimentally controllable quantities, such as gas pressure and target current density, on the transport of sputtered titanium in non-reactive (argon) HiPIMS, namely, on the behavior of metal atoms and metal ion fluxes intercepting the substrate. Systematic quantitative measurements were performed in a diameter normal plane on a circular planar target. Hence, the 2D spatial distribution of the ionized flux fraction (IFF) and the total flux of titanium sputtered particles (deposition rate) are evaluated by biasing a quartz crystal microbalance equipped with an electron magnetic filter. The wide range of parameters we examined allows us to predict and optimize the flux of sputtered species based on complete mapping of the IFF of sputtered particles. [ABSTRACT FROM AUTHOR]

In recent years, interest in synthetic C4F7N as a gas insulator has been growing due to its unique insulation properties and low global warming potential. In spite of this, very few studies are devoted to the analysis of the electric breakdown of C4F7N and its mixtures with other dilutants such as CO2 and N2. In the present paper, we use a two-dimensional fluid model to analyze the electrical breakdown of the atmospheric pressure C4F7N/N2 mixture. We establish the influence of the C4F7N fraction in the mixture and the cathode voltage rise rate on the breakdown voltage. We find that the ratio between the electron attachment frequency and the voltage rise rate defines the streamer parameters. Namely, if the time scale of electron attachment to C4F7N is much faster than the voltage rise rate, the plasma electronegativity of the streamer body and of its head is extremely high, and it is difficult to define exactly the streamer head location. In the opposite case of the fast rise rates, the conventional streamers with sharp heads were obtained. [ABSTRACT FROM AUTHOR]

Since the 1940s, it has been known that diffusion in crystalline solids occurs due to lattice defects. The diffusion of defects can have a great impact on the processing and heat treatment of materials as the microstructural changes caused by diffusion can influence the material qualities and properties. It is, therefore, vital to be able to control the diffusion. This implies that we need a deep understanding of the interactions between impurities, matrix atoms, and intrinsic defects. The role of density functional theory (DFT) calculations in solid-state diffusion studies has become considerable. The main parameters to obtain in defect diffusion studies with DFT are formation energies, binding energies, and migration barriers. In particular, the utilization of the nudged elastic band and the dimer methods has improved the accuracy of these parameters. In systematic diffusion studies, the combination of experimentally obtained results and theoretical predictions can reveal information about the atomic diffusion processes. The combination of the theoretical predictions and the experimental results gives a unique opportunity to compare parameters found from the different methods and gain knowledge about atomic migration. In this Perspective paper, we present case studies on defect diffusion in wide bandgap semiconductors. The case studies cover examples from the three diffusion models: free diffusion, trap-limited diffusion, and reaction diffusion. We focus on the role of DFT in these studies combined with results obtained with the experimental techniques secondary ion mass spectrometry and deep-level transient spectroscopy combined with diffusion simulations. [ABSTRACT FROM AUTHOR]

Microfluidics approaches have gained popularity in the field of directed cell migration, enabling control of the extracellular environment and integration with live-cell microscopy; however, technical hurdles remain. Among the challenges are the stability and predictability of the environment, which are especially critical for the observation of fibroblasts and other slow-moving cells. Such experiments require several hours and are typically plagued by the introduction of bubbles and other disturbances that naturally arise in standard microfluidics protocols. Here, we report on the development of a passive pumping strategy, driven by the high capillary pressure and evaporative capacity of paper, and its application to study fibroblast chemotaxis. The paper pumps—flowvers (flow + clover)—are inexpensive, compact, and scalable, and they allow nearly bubble-free operation, with a predictable volumetric flow rate on the order of μl/min, for several hours. To demonstrate the utility of this approach, we combined the flowver pumping strategy with a Y-junction microfluidic device to generate a chemoattractant gradient landscape that is both stable (6+ h) and predictable (by finite-element modeling calculations). Integrated with fluorescence microscopy, we were able to recapitulate previous, live-cell imaging studies of fibroblast chemotaxis to platelet derived growth factor (PDGF), with an order-of-magnitude gain in throughput. The increased throughput of single-cell analysis allowed us to more precisely define PDGF gradient conditions conducive for chemotaxis; we were also able to interpret how the orientation of signaling through the phosphoinositide 3-kinase pathway affects the cells' sensing of and response to conducive gradients. [ABSTRACT FROM AUTHOR]

Blood can be a window to health, and as a result, is the most intensively studied human biofluid. Blood tests can diagnose diseases, monitor therapeutic drugs, and provide information about the health of an individual. Rapid response blood tests are becoming increasingly essential, especially when subsequent treatment is required. Toward this need, paper-based devices have been excellent tools for performing blood tests due to their ability to conduct rapid and low-cost diagnostics and analyses in a non-laboratory environment. In this Perspective, we review recent advances in paper-based blood tests, particularly focusing on the specific techniques and assays applied. Additionally, we discuss the future of these paper-based devices, such as how the signal intensity can be enhanced and how the in situ synthesis of nanomaterials can be used to improve the sensitivity, functionality, and operational simplicity. With these advances, paper-based devices are becoming increasingly valuable tools for point-of-care blood tests in various practical scenarios. [ABSTRACT FROM AUTHOR]

This paper proposes a piezoelectric energy harvester that concentrates force on the piezoelectric element by parallel springs. When vibrating, the force exerted by the mass is released at three equal points on the surface of the brass substrate through three parallel springs. This concentrated release of energy through the spring amplification effect facilitates large deformation of the piezoelectric ceramic sheet, resulting in a higher charge output. The results show that under the combined action of a 14 g annular hollow mass and a 0.3 mm wire diameter stainless steel spring, the energy harvester based on the lead zirconate titanate ceramic exhibited an outstanding output power of 1.0–32.1 mW at a low resonance frequency with acceleration amplitudes of 0.5–3 g (1 g = 9.8 m/s2). More importantly, to match the vibration frequency of the actual environment, this paper optimized the structure of the harvester and proposed that the harvester can be designed by selecting the weight of the mass block, the parameters and number of springs, and the shape of the brass substrate. The energy harvester designed in this study is expected to capture energy from low-frequency natural environments and exhibit outstanding output performance, which can provide guidelines for future efforts in this direction. [ABSTRACT FROM AUTHOR]

This paper describes the design and optimization of a 10 ml cartridge for patient sample processing using a 3.5 GHz (empty resonant frequency) TM010 cylindrical microwave cavity. The cartridge has been designed to augment a novel approach for the rapid diagnosis of M. tuberculosis (the causative agent of Ttuberculosis), which uses the direct application of microwaves to a bacteria-containing sample to release pathogen-specific DNA. The target bacterial DNA is then captured and recovered using magnetic nanoparticles coated with pathogen-specific DNA probes. Excitation parameters were optimized using three surrogates for M. tuberculosis, namely, M. smegmatis, M. abscessus, and M. bovis suspended in water and simulated sputum. The paper also explores the mechanism of microwave-mediated DNA release from bacteria using scanning electron microscopy. Examination of bacteria exposed to microwaves at power levels known to mediate the release of DNA reveals no obvious signs of permanent cell disruption, suggesting that a more subtle interaction is taking place. Finally, the presence of microwave-liberated M. bovis DNA was able to be detected at a level of sensitivity comparable to that achieved using microscopy. [ABSTRACT FROM AUTHOR]

As one of the promising room temperature nuclear radiation detection materials, the all-inorganic perovskite CsPbBr3 single crystal has been receiving much attention in recent years. Even though the performance of the CsPbBr3 detector is improving continuously, the disadvantages of detection instability have not been solved fundamentally, and this instability is mainly caused by ionic migration in the CsPbBr3 single crystal itself. In this paper, a reasonable ionic migration model is proposed based on an in-depth study of the current hysteresis phenomenon and ionic migration mechanism in the Ti/CsPbBr3/Ti detector. The model shows that the ions migrate to the anode or cathode under an external electric field, and the accumulated ions subsequently form an inverted internal electric field inside the crystal and carrier transport barriers at the metal–semiconductor interface simultaneously. The photoelectric characteristic and ionic migration activation energy (E a i o n) fitting results also prove the rationality of the ionic migration model. Furthermore, the ionic migration model can also be used to explain the left-shift of the energy response peak and the decrease in the normalized charge collection efficiency in the Ti/CsPbBr3/Ti detector. This paper systematically investigates the intrinsic origin of migrated ions and the influence of ionic migration on detection stability, which will provide a potential solution to improve detection stability by suppressing ionic migration in the near future. [ABSTRACT FROM AUTHOR]

Despite the importance of rhodium complexes in catalysis, and the favorable 100% natural abundance of the spin-1/2 103Rh nucleus, there are few reports of 103Rh nuclear magnetic resonance (NMR) parameters in the literature. In part, this is the consequence of the very low gyromagnetic ratio of 103Rh and its dismal NMR sensitivity. In a previous paper [Harbor-Collins et al., J. Chem. Phys. 159, 104 307 (2023)], we demonstrated an NMR methodology for 1H-enhanced 103Rh NMR and demonstrated an application to the 103Rh NMR of the dirhodium formate paddlewheel complex. In this paper, we employ selective 18O labeling to break the magnetic equivalence of the 103Rh spin pair of dirhodium formate. This allows the estimation of the 103Rh–103Rh spin–spin coupling and provides access to the 103Rh singlet state. We present the first measurement of a 18O-induced 103Rh secondary isotope shift as well as the first instance of singlet order generated in a 103Rh spin pair. The field-dependence of 103Rh singlet relaxation is measured by field-cycling NMR experiments. [ABSTRACT FROM AUTHOR]

In this paper, the super-cavitating phenomenon under the effect of two vehicles' encounter motion processes is numerically studied. Particular attention is given to the influence of the vertical gaps between the vehicle, the cavitation number, and the slenderness ratio on the cavity profile and radial force of the object. Several numerical models are built to study the cavity evolution process and the force acting on the vehicle to explore the influence mechanism of two vehicles' encounter motion on supercavitating flow. The study shows that the cavity around the vehicle is primarily affected by the vertical gaps and cavitation number, but is relatively weakly affected by the slenderness ratio. Several impact laws are acquired in the paper. The relationship between cavity fracture time and vertical gaps is approximately a power function and obeys the law of t = 5.433h0.3688. The concept of the time of the maximum radial force occurrence and the cavitation number follows the formula of t = 4.86e0.3688σ. The relationship between the maximum radial force occurrence position and the cavitation number is a function of Ln and consistent with the law n = −0.799ln(σ) + 8.427. [ABSTRACT FROM AUTHOR]

Dynamic shockless compression experiments provide the ability to explore material behavior at extreme pressures but relatively low temperatures. Typically, the data from these types of experiments are interpreted through an analytic method called Lagrangian analysis. In this work, alternative analysis methods are explored using modern statistical methods. Specifically, Bayesian model calibration is applied to a new set of platinum data shocklessly compressed to 570 GPa. Several platinum equation-of-state models are evaluated, including traditional parametric forms as well as a novel non-parametric model concept. The results are compared to those in Paper I obtained by inverse Lagrangian analysis. The comparisons suggest that Bayesian calibration is not only a viable framework for precise quantification of the compression path, but also reveals insights pertaining to trade-offs surrounding model form selection, sensitivities of the relevant experimental uncertainties, and assumptions and limitations within Lagrangian analysis. The non-parametric model method, in particular, is found to give precise unbiased results and is expected to be useful over a wide range of applications. The calibration results in estimates of the platinum principal isentrope over the full range of experimental pressures to a standard error of 1.6%, which extends the results from Paper I while maintaining the high precision required for the platinum pressure standard. [ABSTRACT FROM AUTHOR]

In this paper, we explore the molecular basis of combining photodynamic therapy (PDT), a light-triggered targeted anticancer therapy, with the traditional chemotherapeutic properties of the well-known cytotoxic agent gemcitabine. A photosensitizer prerequisite is significant absorption of biocompatible light in the visible/near IR range, ideally between 600 and 1000 nm. We use highly accurate multiconfigurational CASSCF/MS-CASPT2/MM and TD-DFT methodologies to determine the absorption properties of a series of gemcitabine derivatives with the goal of red-shifting the UV absorption band toward the visible region and facilitating triplet state population. The choice of the substitutions and, thus, the rational design is based on important biochemical criteria and on derivatives whose synthesis is reported in the literature. The modifications tackled in this paper consist of: (i) substitution of the oxygen atom at O2 position with heavier atoms (O → S and O → Se) to red shift the absorption band and increase the spin–orbit coupling, (ii) addition of a lipophilic chain at the N7 position to enhance transport into cancer cells and slow down gemcitabine metabolism, and (iii) attachment of aromatic systems at C5 position to enhance red shift further. Results indicate that the combination of these three chemical modifications markedly shifts the absorption spectrum toward the 500 nm region and beyond and drastically increases spin–orbit coupling values, two key PDT requirements. The obtained theoretical predictions encourage biological studies to further develop this anticancer approach. [ABSTRACT FROM AUTHOR]

This paper presents a self-consistent multi-dimensional mathematical model and a numerical approach for simulating the low-temperature plasma induced by the femtosecond laser filament. Addressing limitations in current models, we analyze key aspects of the laser plasma behavior, including plasma generation, detailed chemical kinetics, energy exchange channels, total energy balance, and hydrodynamics. The developed model and LOTASFOAM code are applied to study the temporal and spatial decay of the plasma produced by a femtosecond laser pulse in pure nitrogen at atmospheric pressure. The paper also includes a discussion on the spatial and temporal dynamics of electronically excited states of nitrogen in the decaying laser plasma. [ABSTRACT FROM AUTHOR]

In this paper, an ultra-thin absorber with a total thickness of 9.2 mm is designed and verified at the frequency band of 1–5.34 GHz. The absorber is composed of a layer of metasurface, multi-layered magnetic substrate, a layer of fragmented magnetic structure obtained by improved MOEA/D-GO (Multi-Objective Evolutionary Algorithm based on Decomposition combined with Enhanced Genetic Operators), and a copper back plate. The absorber is achieved by two steps. First, we designed and measured an ultra-thin absorber at 0.78–2.04 GHz by adding a layer metasurface onto the top of a basic multi-layer absorber composed of magnetic materials. The fractional bandwidth (FBW) of the absorber is 89.4%, and the electrical thickness is only 0.024 λ 0 at the lowest operating frequency. Second, to broaden the bandwidth, we use an improved MOEA/D-GO to optimize one magnetic layer of the absorber. The working frequency band of the optimized absorber is 1–5.34 GHz, covering L- (1–2 GHz), S- (2–4 GHz), and partial C-bands (4–8 GHz). Furthermore, we modified the structure of the metasurface to make the absorber polarization-independent. The FBW of the final absorber is 136.4%, and the electrical thickness is 0.031 λ 0 at the lowest operating frequency. The prototype of the absorber is measured, and the experimental results agree well with the simulated performance. The results show that the improved MOEA/D-GO can be used to design and optimize sophisticated electromagnetic (EM) structures with the predesigned properties, and the absorber with ultrathin thickness and light weight verified in this paper have great application potentials in EM compatibility, EM shielding, and radar cross section reduction at the low bands of the microwave spectrum. [ABSTRACT FROM AUTHOR]

Two-dimensional transition metal dichalcogenides and semiconductor metal oxides have shown great potential in photocatalysis. However, their stability and efficiency need to be further improved. In this paper, porous ZnO nanorods with high specific surface area were prepared from metal-organic framework ZIF-8 by a simple hydrothermal method. A MoS2/ZnO composite was constructed by loading MoS2 onto the surface of porous ZnO nanorods. Compared with ZnO materials prepared by other methods, MoS2/ZnO prepared in this paper exhibits superior photocatalytic performance. The enhanced photocatalytic activity of the MoS2/ZnO composite can be attributed to the formation of heterojunctions and strong interaction between them, which greatly facilitate the separation of electrons and holes at the contact interface. In addition, due to the wide absorption region of the visible spectrum, MoS2 can greatly broaden the light absorption range of the material after the formation of the composite material, increase the utilization rate of visible light, and reduce the combination of electrons and holes. This study provides a new way to prepare cheap and efficient photocatalysts. [ABSTRACT FROM AUTHOR]

Fluorescence-encoded infrared (FEIR) spectroscopy is an emerging technique for performing vibrational spectroscopy in solution with detection sensitivity down to single molecules. FEIR experiments use ultrashort pulses to excite a fluorescent molecule's vibrational and electronic transitions in a sequential, time-resolved manner, and are therefore sensitive to intervening vibrational dynamics on the ground state, vibronic coupling, and the relative orientation of vibrational and electronic transition dipole moments. This series of papers presents a theoretical treatment of FEIR spectroscopy that describes these phenomena and examines their manifestation in experimental data. This first paper develops a nonlinear response function description of Fourier-transform FEIR experiments for a two-level electronic system coupled to multiple vibrations, which is then applied to interpret experimental measurements in the second paper [L. Whaley-Mayda et al., J. Chem. Phys. 159, 194202 (2023)]. Vibrational coherence between pairs of modes produce oscillatory features that interfere with the vibrations' population response in a manner dependent on the relative signs of their respective Franck–Condon wavefunction overlaps, leading to time-dependent distortions in FEIR spectra. The orientational response of population and coherence contributions are analyzed and the ability of polarization-dependent experiments to extract relative transition dipole angles is discussed. Overall, this work presents a framework for understanding the full spectroscopic information content of FEIR measurements to aid data interpretation and inform optimal experimental design. [ABSTRACT FROM AUTHOR]

Developing fluorescence-encoded infrared (FEIR) vibrational spectroscopy for single-molecule applications requires a detailed understanding of how the molecular response and external experimental parameters manifest in the detected signals. In Paper I [L. Whaley-Mayda, A. Guha, and A. Tokmakoff, J. Chem. Phys. 159, 194201 (2023)] we introduced a nonlinear response function theory to describe vibrational dynamics, vibronic coupling, and transition dipole orientation in FEIR experiments with ultrashort pulses. In this second paper, we apply the theory to investigate the role of intermode vibrational coherence, the orientation of vibrational and electronic transition dipoles, and the effects of finite pulse durations in experimental measurements. We focus on measurements at early encoding delays—where signal sizes are largest and therefore of most value for single-molecule experiments, but where many of these phenomena are most pronounced and can complicate the appearance of data. We compare experiments on coumarin dyes with finite-pulse response function simulations to explain the time-dependent behavior of FEIR spectra. The role of the orientational response is explored by analyzing polarization-dependent experiments and their ability to resolve relative dipole angles in the molecular frame. This work serves to demonstrate the molecular information content of FEIR experiments, and develop insight and guidelines for their interpretation. [ABSTRACT FROM AUTHOR]

Double Resonance is a powerful spectroscopic method that unambiguously assigns the rigorous quantum numbers of one state of a transition. However, there is often ambiguity as to the branch (ΔJ) of that transition. Spectroscopists have resolved this ambiguity by using the dependence of the double resonance intensity on the relative polarization directions of pump and probe radiation. However, published theoretical predictions for this ratio are based upon a weak (i.e., non-saturating) field approximation. This paper presents theoretical predictions for these intensity ratios for cases where the pump field is strongly saturating in the two limits of transitions dominated by homogeneous or of inhomogeneous broadening. Saturation reduces but does not eliminate the magnitude of the polarization effect (driving the intensity ratio closer to unity) even with strong pump saturation. For the case of an inhomogeneously broadened line, such as when Doppler broadened linewidth dominates over the power-broadened homogeneous line width, a large fraction of the low pump power polarization anisotropy remains. This paper reports predicted polarization ratios for both linear and circular pump and probe field polarizations. The present predictions are compared with experimental measurements on CH4 ground state → ν3 → 3ν3 transitions recently reported by de Oliveira et al.63 and these are in better agreement than with the weak field predictions. [ABSTRACT FROM AUTHOR]

In this paper, a Zr–5W alloy was fabricated via casting. In order to obtain the mechanical properties of the material, quasi-static compression tests at room temperature and split Hopkinson pressure bar tests at various temperatures were carried out. The x-ray diffraction result showed that the main components of the alloy were αZr and W2Zr, where αZr is the matrix and W2Zr is the reinforcement. The metallographic characterization results showed that there were two main forms of W2Zr in the material, namely, large particle boundary and small diffuse submicrometer precipitates. The reinforcements of both distributions have the effect of increasing the strength of the material, but the small submicrometer W2Zr precipitates would cause microcrack nucleation during the late plastic deformation stage, resulting in damage softening. In order to make theoretical calculations of the mechanical properties of materials, the Johnson–Cook (JC) constitutive model and Zerilli–Armstrong (ZAM) constitutive model of the material were obtained. It was found that the JC constitutive model had poor consistency in describing material properties. Although the consistency of the ZAM constitutive model was higher than that of the JC constitutive model, it still had obvious shortcomings. Combined with the deformation mechanism of the alloy, a modified constitutive relation was established by adding damage softening terms based on the hexagonal close-packed metal constitutive model inferred by the kinetics of heat-activated dislocations. The relative error results of all working conditions show that the correlation consistency of the improved constitutive model in this paper is significantly better than that of JC constitutive and ZAM constitutive. [ABSTRACT FROM AUTHOR]

In the present work, nanoparticles of copper and silver synthesized via pulsed laser ablation of the respective targets in distilled water are applied to cellulose filter paper to check their effectiveness in the annihilation of bacteria from contaminated water. The treatment of the filter paper with the nanoparticles is found to be an excellent way to get rid of two common bacteria, Staphylococcus aureus and Escherichia coli, from contaminated water. The spread plate method on agar, employed to test the antibacterial efficacy of the nanoparticle-treated papers, clearly shows the absence of bacterial growth upon coming into contact with the nanoparticles in the filter paper. These results were further substantiated by the growth kinetic study of the bacteria that exhibited slow growth of the bacteria that were exposed to the nanoparticles. The morphology of the bacteria that came into contact with the nanoparticles is found to be adversely affected by the nanoparticles. Both copper and silver nanoparticles show a similar extent of antibacterial activity. [ABSTRACT FROM AUTHOR]

The clogging or jamming of particle suspensions is a ubiquitous problem, hindering the efficiency of particle–liquid and particle–particle separations. Motivated by pressure screening in the pulp and paper industry, we characterize jamming of dilute and semi-dilute mono-disperse rigid-rod suspensions passing through channels mimicking dead-end and cross-flow filtration membranes, experimentally, using particle-tracking velocimetry. We observe that jams nucleate by either bridging of isolated particles across the constriction, or by localized mechanical entanglement of the particles, i.e., flocculation. Uniquely, we observe floc-formation during acceleration into the aperture and report this as primary mechanism for jamming events. We characterized the accumulation-release cycles of the jamming event using an exponential probability distribution; this distribution is indicative of a Poisson process. For jams nucleated by single-particle bridging, the distribution is (primarily) related to the number of fibers passing through the aperture; this is similar to dry, granular materials. For floc-based nucleation events, the distribution is (primarily) related to the suspension concentration with the average time between jams decreasing inversely with the square-root of the initial suspension concentration. For the conditions tested, the distribution was insensitive to changes in constriction geometry. [ABSTRACT FROM AUTHOR]

Because of the overly averaged element sensitivity in the topological optimization of an irregular structure with a grid independent filter, a topological optimization model was built for the structural domain. The maximization of stiffness was first taken as the goal for the topological optimization of irregular structure stiffness. Subsequently, an element size filter was proposed to address the overly averaged local element sensitivity with the grid independent filter when the designed domain element size varied dramatically. Finally, the element sensitivity of the objective function was derived under the given constraints. A case study was then conducted on a naval gun mount with the maximization of structural flexibility as the objective function and the volume of structural material as a constraint. A stiffness optimization model based on the bi-directional evolutionary structural optimization algorithm was adopted for the topological optimization of the gun mount. Structural optimization was conducted for the gun mount with different shooting angles to realize its optimal stiffness and strength under the constraint of consistent material volume. The optimization results proved that the element independent filter proposed in this paper could be effectively applied in the topological optimization of an irregular structure and used to explore the topological optimization of the supporting structure under impact. [ABSTRACT FROM AUTHOR]

Accurate monitoring of insulation aging of oil-paper insulation power equipment such as oil-immersed transformers is a key and difficult point in the field of high voltage research. In this paper, a method based on Raman spectroscopy to diagnose the aging degree of oil-paper insulation is discussed. Raman detections of the samples were carried out on a self-built Raman detection platform. The partial least squares method was used to extract and analyze the spectral features. The aging time of the sample was used to supervise the feature extraction of oil-paper insulation Raman data, and the intrinsic mathematical relationship between the Raman features of oil-paper insulation and the aging was excavated. Finally, a quantitative aging diagnostic model based on Raman spectral features of oil-paper insulation to predict its aging state was built with the assistance of the support vector regression method. The results of aging time prediction for 30 test samples show that the mean square error is 0.0123 and the square of correlation coefficient is 0.987. The proposed method provides a new idea for Raman aging diagnosis of oil-paper insulation. [ABSTRACT FROM AUTHOR]

In this study, we composite coated silica nanoparticles with functional groups on paper to form a double-size surface roughness, then hexafluorobutyl methacrylate was polymerized with 3-trimethoxymethylsilyl propyl methacrylate (TSPM), a one-step method is used to prepare a hydrophobic polymer with low surface energy (PHFMA-co-TSPM), and the superhydrophobic surface was prepared by hydrophobic treatment of the paper with a low surface energy polymer. Further tests show that the superhydrophobic paper prepared by this method not only exhibits extremely strong hydrophobicity, but also has strong stability, transparency, and self-cleaning properties. [ABSTRACT FROM AUTHOR]

The tutorials also covered the field of plasma physics and introduced some new topics and technologies to plasma physicists that connect to our research. The presentations included four invited review talks, 98 invited talks, four tutorials, and four presentations from this year's prize and award recipients. The 64th Annual Meeting of the APS Division of Plasma Physics (DPP) was held October 17-21, 2022 in Spokane, Washington at the Spokane Convention Center. [Extracted from the article]

Once merely ancient arts, origami (i.e., paper folding) and kirigami (i.e., paper cutting) have in recent years also become popular for building mechanical metamaterials and now provide valuable design guidelines. By means of folding and cutting, two-dimensional thin-film materials are transformed into complex three-dimensional structures and shapes with unique and programmable mechanical properties. In this review, mechanical metamaterials based on origami and/or kirigami are categorized into three groups: (i) origami-based ones (with folding only), (ii) kirigami-based ones (with cutting only), and (iii) hybrid origami–kirigami-based ones (with both folding and cutting). For each category, the deformation mechanisms, design principles, functions, and applications are reviewed from a mechanical perspective. [ABSTRACT FROM AUTHOR]

Paper-based devices have a wide range of applications in point-of-care diagnostics, environmental analysis, and food monitoring. Paper-based devices can be deployed to resource-limited countries and remote settings in developed countries. Paper-based point-of-care devices can provide access to diagnostic assays without significant user training to perform the tests accurately and timely. The market penetration of paper-based assays requires decreased device fabrication costs, including larger packing density of assays (i.e., closely packed features) and minimization of assay reagents. In this review, we discuss fabrication methods that allow for increasing packing density and generating closely packed features in paper-based devices. To ensure that the paper-based device is low-cost, advanced fabrication methods have been developed for the mass production of closely packed assays. These emerging methods will enable minimizing the volume of required samples (e.g., liquid biopsies) and reagents in paper-based microfluidic devices. [ABSTRACT FROM AUTHOR]

The accuracy of insulation defect diagnosis based on the dielectric spectrum response is severely influenced by temperature for oil-impregnated paper bushing. The dielectric loss (tan δ) mathematical model with a temperature–frequency factor to restrict the application of the frequency domain dielectric spectrum (FDS) for insulation diagnosis is not clear. In this paper, five temperatures are selected to study the frequency temperature characteristic of the FDS and polarization current for oil-impregnated paper bushing. The experimental results show that the temperature has different effects on the lower frequency (0.001 Hz–1 Hz) and higher frequency (1000 Hz–10 kHz) of FDS. With the increasing temperature, the lower frequency tan δ of 1 mHz–1 Hz shows a better pattern of exponential growth, while the higher frequency tan δ at 1 kHz–10 kHz shows the declining law with the rising temperature. With the increasing temperature, the polarization current shows a better pattern of exponential growth, while resistance obviously shows the declining law of the exponential pattern. The FDS curve of oil-impregnated paper bushings can be amended by the mathematical model of tan δ for the dielectric response on site for accuracy diagnosis. [ABSTRACT FROM AUTHOR]

In this paper, a paper-based ultracapacitors were fabricated by the rod-rolling method with the ink of carbon nanomaterials, which were synthesized by arc discharge under various magnetic conditions. Composites of carbon nanostructures, including high-purity single-walled carbon nanotubes (SWCNTs) and graphene flakes were synthesized simultaneously in a magnetically enhanced arc. These two nanostructures have promising electrical properties and synergistic effects in the application of ultracapacitors. Scanning electron microscope, transmission electron microscope, and Raman spectroscopy were employed to characterize the properties of carbon nanostructures and their thin films. The sheet resistance of the SWCNT and composite thin films was also evaluated by four-point probe from room temperature to the cryogenic temperature as low as 90 K. In addition, measurements of cyclic voltammetery and galvanostatic charging/discharging showed the ultracapacitor based on composites possessed a superior specific capacitance of up to 100 F/g, which is around three times higher than the ultracapacitor entirely fabricated with SWCNT. [ABSTRACT FROM AUTHOR]

In order to improve the thermal stability of insulation paper cellulose in micro-water environment, the molecular simulation was used to compare and analyze the thermal stability of polysiloxane-grafted cellulose with 3% micro-water content in the present study. The static mechanics, glass transition temperature and number of hydrogen bonds are used to characterize the thermal stability of insulating paper cellulose in this paper. First, analysis of the mechanical properties of the model demonstrated that the value of the elastic moduli (E) and bulk moduli (K) of the grafted model were greater than those of the ungrafted model at each temperature. Second, the glass transition temperature of the grafted model was 60 K higher than that of the ungrafted model. Finally, the analysis of the radial distribution function (RDF) and hydrogen bonding showed that polysiloxane-grafted insulation paper cellulose can reduce the number of hydrogen bonds formed between the water molecules and the cellulose chains, which can reduce the damage caused to the cellulose chains by the water molecules. Therefore, the present study shows that the polysiloxane-grafted insulation paper cellulose can improve its thermal stability in micro-water environment. [ABSTRACT FROM AUTHOR]

Writing with ink on a paper and the rapid diagnostics of diseases using paper cartridge, despite their remarkable diversities from application perspective, both involve the motion of a liquid from a source on a porous hydrophilic substrate. Here we bring out a generalization in the pertinent dynamics by appealing to the concerned ensemble-averaged transport with reference to the underlying molecular picture. Our results reveal that notwithstanding the associated complexities and diversities, the resultant liquid transport characteristics on a paper matrix, in a wide variety of applications, resemble universal diffusive dynamics. Agreement with experimental results from diversified applications is generic and validates our unified theory. [ABSTRACT FROM AUTHOR]

Biocellulose or bacterial cellulose (BC) is a biocompatible (nano) material produced with a threedimensional network structure composed of microfibrils having nanometric diameters obtained by the Gluconacetobacter xylinus bacteria. BC membranes present relatively high porosity, allowing the incorporation or synthesis in situ of inorganic nanoparticles for multifunctional applications and have been used as flexible membranes for incorporation of magnetic nanocomposite. In this work, highly stable superparamagnetic iron oxide nanoparticles (SPION), functionalized with polyethylene glycol (PEG), with an average diameter of 5 nm and a saturation magnetization of 41 emu/g at 300K were prepared. PEG-Fe2O3 hybrid was dispersed by mixing a pristine BC membrane in a stable aqueous dispersion of PEG-SPION. The PEG chains at PEG-SPION's surface provide a good permeability and strong affinity between the BC chains and SPION through hydrogen-bonding interactions. PEG-SPION also allow the incorporation of higher content of nanoparticles without compromising the mechanical properties of the nanocomposite. Structural and magnetic properties of the composite have been characterized by XRD, SEM, energy-dispersive X-ray spectroscopy (EDX), magnetization, Raman spectroscopy, and magnetic force microscopy. [ABSTRACT FROM AUTHOR]

Produced by both nature and human activities, sulfur dioxide (SO2) is an important species in the earth's atmosphere. SO2 has also been found in the atmospheres of other planets and satellites in the solar system. The photoabsorption cross sections and photodissociation of SO2 have been studied for several decades. In this paper, we reported the experimental results for photodissociation dynamics of SO2 via the G ̃ 1B1 state. By analyzing the images from the time-sliced velocity map ion imaging method, the vibrational state population distributions and anisotropy parameters were obtained for the O(1D2) + SO(X3Σ−, a1Δ, b1Σ+) and O(1S0) + SO(X3Σ−) channels, and the branching ratios for the channels O(1D2) + SO(X3Σ−), O(1D2) + SO(a1Δ), and O(1D2) + SO(b1Σ+) were determined to be ∼0.3, ∼0.6, and ∼0.1, respectively. The SO products were dominant in electronically and rovibrationally excited states, which may have yet unrecognized roles in the upper planetary atmosphere. [ABSTRACT FROM AUTHOR]

Molecular chirality has traditionally been viewed as a binary property where a molecule is classified as either chiral or achiral, yet in recent decades, mathematical methods for quantifying chirality have been explored. Here, we use toy molecular systems to systematically compare the performance of two state-of-the-art chirality measures: (1) the Continuous Chirality Measure (CCM) and (2) the Chirality Characteristic (χ). We find that both methods exhibit qualitatively similar behavior when applied to simple molecular systems such as a four-site molecule or the polymer double-helix, but we show that the CCM may be more suitable for evaluating the chirality of arbitrary molecules or abstract structures such as normal vibrational modes. We discuss a range of considerations for applying these methods to molecular systems in general, and we provide links to user-friendly codes for both methods. We aim for this paper to serve as a concise resource for scientists attempting to familiarize themselves with these chirality measures or attempting to implement chirality measures in their own work. [ABSTRACT FROM AUTHOR]

Gas gun shock experiments on cyclotrimethylenetrinitramine (RDX)-based explosive compositions that employ embedded gauge particle velocity tracers have noted a significant amount of electrical noise when compared to other explosive formulations. This paper reexamines previously published embedded gauge data on Cyclotols (60–80 wt. % RDX) to quantify the electromagnetic behavior of these materials. The primary observation is a fourfold increase in the electrical noise when Cyclotols are shocked above 4.22 ± 0.08 GPa. Electromagnetic gauge noise is also observed within particle velocity traces in reactive growth and off-Hugoniot shocks, although at higher pressures than the direct shock case, suggesting a temperature- or kinetically dependent transition. In all cases, the electrical noise disappears upon detonation. By comparing with the static high-pressure phase diagram of RDX, we interpret this change in electromagnetic behavior to be a change in the RDX crystal structure to a piezoelectric phase, although it is uncertain whether the γ or ε phase is responsible for the observed behavior. [ABSTRACT FROM AUTHOR]

Semiconductor nanocrystals (NCs) can function as efficient gain materials with chemical versatility because of their surface ligands. Because the properties of NCs in solution are sensitive to ligand–environment interactions, local chemical changes can result in changes in the optical response. However, amplification of the optical response is technically challenging because of colloidal instability at NC concentrations needed for sufficient gain to overcome losses. This paper demonstrates liquid lasing from plasmonic lattice cavities integrated with ligand-engineered CdZnS/ZnS NCs dispersed in toluene and water. By taking advantage of calcium ion-induced aggregation of NCs in aqueous solutions, we show how lasing threshold can be used as a transduction signal for ion detection. Our work highlights how NC solutions and plasmonic lattices with open cavity architectures can serve as a biosensing platform for lab-on-chip devices. [ABSTRACT FROM AUTHOR]

Chemical shakers are active particles with zero propulsion velocity whose activity derives from chemical reactions on portions of their surfaces. Although they do not move, except through Brownian motion, the nonequilibrium concentration and velocity fields that they generate endow them with properties that differ from their equilibrium counterparts. In particular, collections of such shakers can actively move, reorient, and self-assemble into various cluster states, which are the subject of this paper. Elongated chemical shakers constructed from linked catalytic and noncatalytic spheres are considered, and it is shown how hydrodynamic, chemotactic, and shape-dependent interactions give rise to various self-assembled shaker structures. The chemical forces responsible for cluster formation are described in terms of a model based on pair-wise additive contributions. The forms of the self-assembled structures can be varied by changing the chemostat concentrations that control the nonequilibrium state. The resulting structures and their manipulation through chemical means suggest ways to construct a class of active materials for applications. [ABSTRACT FROM AUTHOR]

Packaging insulation materials with high thermal conductivity and excellent dielectric properties are favorable to meet the high demand and rapid development of third generation power semiconductors. In this study, we propose to improve the thermal conductivity of epoxy resin (EP) by incorporating a three-dimensional boron nitride thermally conductive network. Detailedly, polyurethane foam (PU) was used as a supporter, and boron nitride nanosheets (BNNSs) were loaded onto the PU supporter through chemical bonding (BNNS@PU). After immersing BNNS@PU into the EP resin, EP-based thermally conductive composites were prepared by vacuum-assisted impregnation. Fourier transform infrared spectrometer and scanning electron microscope were used to characterize the chemical bonding and morphological structure of BNNS@PU, respectively. The content of BNNS in BNNS@PU/EP composites was quantitatively analyzed by TGA. The results show that the thermal conductivity of the BNNS@PU/EP composites reaches 0.521 W/m K with an enhancement rate η of 30.89 at an ultra-low BNNS filler content (5.93 wt. %). Additionally, the BNNS@PU/EP composites have excellent dielectric properties with the frequency range from 101 to 106 Hz. This paper provides an interesting idea for developing high thermal conductivity insulating materials used for power semiconductor packaging. [ABSTRACT FROM AUTHOR]

This paper explores the unintentional contamination of Surface-Enhanced Raman Scattering (SERS) substrates by ambient hydrocarbon contaminants and their contribution to SERS spectra. Previous studies have identified amorphous carbon as a potential complicating factor in data analysis in SERS experiments, although its origin has been elusive. Our work showed that ambient hydrocarbon contamination and its decomposition products can be detected by SERS on a gold substrate. We propose that ambient air itself is a source of amorphous carbon contamination on SERS substrates. This understanding is crucial for the correct interpretation of SERS data and highlights the need for careful consideration of potential environmental contaminants in SERS analysis. [ABSTRACT FROM AUTHOR]

The current focus in Autonomous Experimentation (AE) is on developing robust workflows to conduct the AE effectively. This entails the need for well-defined approaches to guide the AE process, including strategies for hyperparameter tuning and high-level human interventions within the workflow loop. This paper presents a comprehensive analysis of the influence of initial experimental conditions and in-loop interventions on the learning dynamics of Deep Kernel Learning (DKL) within the realm of AE in scanning probe microscopy. We explore the concept of the "seed effect," where the initial experiment setup has a substantial impact on the subsequent learning trajectory. Additionally, we introduce an approach of the seed point interventions in AE allowing the operator to influence the exploration process. Using a dataset from Piezoresponse Force Microscopy on PbTiO3 thin films, we illustrate the impact of the "seed effect" and in-loop seed interventions on the effectiveness of DKL in predicting material properties. The study highlights the importance of initial choices and adaptive interventions in optimizing learning rates and enhancing the efficiency of automated material characterization. This work offers valuable insights into designing more robust and effective AE workflows in microscopy with potential applications across various characterization techniques. [ABSTRACT FROM AUTHOR]

A novel bilateral impact-ionization-avalanche-transit-time (BIMPATT) diode based on AlGaN/GaN two-dimensional electron gas is proposed in this article. The BIMPATT is compatible with the available GaN high electron mobility transistor (HEMT) manufacturing process and has a shorter actual electron transit distance than existing HEMT-like IMPATT (HIMPATT) diodes. Compared with the same-sized HIMPATT, the optimum frequency of BIMPATT rises from 320 to 420 GHz and possesses a far wider operating frequency band, especially in the near 0.9 THz range. The maximum DC-RF conversion efficiency rises from 12.9% to 17.6%. The maximum RF power of BIMPATT is 3.18 W/mm, which is similar to 3.12 W/mm of the HIMPATT. Furthermore, our simulation demonstrated that the characteristics of BIMPATT are significantly affected by the length of anode and the thickness of the AlGaN barrier layer. The effects of ohmic contact resistance and background impurities on BIMPATT are also taken into account. This paper provides a reference for the design and characteristics enhancement of the lateral IMPATT devices. [ABSTRACT FROM AUTHOR]

In this paper, we have studied the effect on the structure and magnetic properties of partial Pd substitution by Gd in Fe–Pd thin films of nominal composition Fe56Pd44−xGdx (x = 1, 3, 5, and 7), deposited onto Si(100) and Si(100)/SiO2 substrates by thermal evaporation. Several techniques contribute to the characterization of their microstructure and magnetic properties, such as x-ray diffraction (XRD), scanning electron microscopy, alternating gradient field magnetometry, and magnetic force microscopy (MFM). X-ray diffraction shows that the as-deposited films are either amorphous or contain a disordered FePd phase, depending on the film thickness. The transformation of disordered fcc-FePd into ordered fct-FePd has been induced by a heat treatment at 530 °C for 4 h. The addition of gadolinium leads to a reduction in the coercivity as a consequence of the emergence of soft phases and of the progressive reduction of the fct-FePd phase, which is primarily responsible for the observed maze magnetic domains. The exchange coupling between the soft phase and the hard fct-FePd phase is demonstrated by first-order reversal curves (FORCs). [ABSTRACT FROM AUTHOR]

Optical eigenstates with a high quality (Q) factor provide substantial advantages for a broad spectrum of optical devices, particularly those demanding strong light–matter interactions. Recently, it has been demonstrated that ultrahigh- Q resonances can be realized in planar photonic structures by merging multiple bound states in the continuum (BICs) in the momentum space. Photonic lattices with thin-film geometry are known to support abundant TE-polarized and TM-polarized BICs. While prior research has explored the merging of TE-polarized BICs, this paper presents analytical and numerical results concerning the merging of TM-polarized BICs in laterally periodic one-dimensional photonic lattices. As the thickness of photonic lattices increases, TM-polarized accidental BICs descend along the dispersion curves and eventually merge at the upper edge of the second stop band. Employing coupled-mode analysis, we calculate the analytical merging thickness at which multiple TM-polarized BICs come together at the second-order Γ point. We confirm the merging of TM-polarized BICs through finite-element method simulations. Our results can be beneficial for achieving ultrahigh- Q resonances through the merging of BICs. [ABSTRACT FROM AUTHOR]

This paper describes a three-step process to remediate surface and sub-surface defects on chemo-mechanically polished SiC surfaces. In this process, a CF4-based inductively coupled plasma with reactive ion etch was used to remove material to a depth, which is unaffected by surface and subsurface polishing damage. This produced a planarized but carbon-rich fluorinated surface. This surface was then exposed to a 2 min rapid thermal oxidation in air at 1000 °C to oxidize and volatilize the excess carbon and fluorinated species, respectively. The resulting surface oxide was then stripped using a dilute hydrofluoric acid in water solution. This process, referred to as plasma assisted remediation, reproducibly yielded planarized, stoichiometric surfaces with low levels of carbon and oxygen contamination suitable for subsequent device fabrication. In the supporting studies described here, 4H- and 6H-SiC(0001) surfaces were remediated and characterized by x-ray photoelectron spectroscopy and atomic force microscopy at each stage of the process. Experimental studies under ion-rich and radical-dominant conditions are also reported which provide greater insight into the underlying chemistry and physics of the process. [ABSTRACT FROM AUTHOR]

In this paper, the responses of assembled behaviors of block polyelectrolytes (PEs) to the strength of electrostatic interactions are studied through molecular dynamic simulations. The results show that the assembled structures closely depend on the electrostatic strength. It should be noted that PE coacervation can outweigh the nucleation of hydrophobic blocks and invert the micelle structures at strong electrostatic strengths, leading to the formation of inverted micelles of PE cores and hydrophobic coronas. In the poor solvent condition for neutral block, diverse anisotropic micelles are presented; candy-like conventional micelles of hydrophobic cores and PE patches coexist with inverted candy-like micelles of PE cores and hydrophobic patches and with Janus micelles of semi-neutral aggregate and semi-PE cluster in the presence of divalent and trivalent counterions. The formation of conventional or inverted micelle is largely determined by the type of micellar fusion, which results from the nucleation competition between electrostatic correlation and hydrophobic interaction. The merge of micelles mediated by hydrophobic attraction leads to conventional hydrophobic cores, and the fusion induced by electrostatic correlations results in PE cores micelles. At strong electrostatic strengths, the PE chains exhibit rich conformations at trivalent counterions, ranging from a fully collapsed state to a rod-like state, and parallel alignment of PE chains is found. [ABSTRACT FROM AUTHOR]

Ion channels are proteins that play a significant role in physiological processes, including neuronal excitability and signal transduction. However, the precise mechanisms by which these proteins facilitate ion diffusion through cell membranes are not well understood. This is because experimental techniques to characterize ion channel activity operate on a time scale too large to understand the role of the various protein conformations on diffusion. Meanwhile, computational approaches operate on a time scale too short to rationalize the observed behavior at the microscopic scale. In this paper, we present a continuous-time random walk model that aims to bridge the scales between the atomistic models of ion channels and the experimental measurement of their conductance. We show how diffusion slows down in complex systems by using 3D lattices that map out the pore geometry of two channels: Nav1.7 and gramicidin. We also introduce spatial and dynamic site disorder to account for system heterogeneity beyond the mean field approximation. Computed diffusion coefficients show that an increase in spatial disorder slows down diffusion kinetics, while dynamic disorder has the opposite effect. Our results imply that microscopic or phenomenological models based on the potential of mean force data overlook the functional importance of protein dynamics on ion diffusion through channels. [ABSTRACT FROM AUTHOR]