Simulator

The metal exchange reaction has emerged as an efficient method to synthesize ligand-protected alloy nanoclusters with precise compositions and structure. However, the understanding of the mechanism of these metal exchange processes is quite limited. Herein, the dynamic process of metal exchange of Au25 (SR)18 - and Ag25 (SR)18 - (R = CH3 ) nanoclusters with metal ions (Au+ , Ag+ , Cu2+ , Cu+ , Cd2+ , and Hg2+ ) is investigated using ab initio molecular dynamics simulations. Computational results unveiled a multifaceted nature of the metal exchange process, dictated by several variables, including thermodynamic stability, electrochemical activity, metal affinity to ligand, and the coordination mode of metal ions...

SIGNIFICANCE: A wearable optical apparatus that compensates for eye misalignment (strabismus) to correct for double vision (diplopia) is proposed. In contrast to prism lenses, commonly used to compensate for horizontal and/or vertical misalignment, the proposed approach is able to compensate for any combination of horizontal, vertical, and torsional misalignment. PURPOSE: If the action of the extraocular muscles is compromised (e.g., by nerve damage), a patient may lose their ability to maintain visual alignment, negatively affecting their binocular fusion and stereo depth perception capability...

Carbon nanotubes (CNTs) hold great promise in next-generation sensors because of their remarkable physical properties. Yet, maintaining precise stacking configurations of CNTs to make full use of their remarkable properties is challenging because of their susceptibility to spontaneous reconstruction. Inspired by the weaving technology, we propose a CNT-graphene nanoribbon hybrid woven model that can maintain the specific structure of CNTs to achieve their elaborately designed function. In this study, comprehensive molecular dynamics simulations are carried out to investigate the thermal stability of the CNT-graphene hybrid woven model, as well as their potential for pressure sensing applications by utilizing the unique response of thermal transport to mechanical deformation at heterojunctions...

The new-generation flexible Zn-ion capacitors (ZICs) require multifunctionality and environmental adaptability for practical applications. This essentially means that hydrogel electrolytes are expected to possess superior mechanical properties, temperature resistance, and tunable interface properties to resist flexibility loss and performance degradation over a wide operating temperatures range. Herein, a multifunctional polyzwitterionic hydrogel electrolyte (PAM/LA/PSBMA) with wide operating temperatures, excellent tensile ability, high water retention, and self-adhesion is designed...

Water scarcity has driven the demand for water production from unconventional sources and the reuse of industrial wastewater. Pressure-driven membranes, notably thin-film composite (TFC) membranes, stand as energy-efficient alternatives to the water scarcity challenge and various wastewater treatments. While pressure drives solvent movement, it concurrently triggers membrane compaction and flux deterioration. This necessitates a profound comprehension of the intricate interplay among compressive modulus, structural properties, and transport efficacy amid the compaction process...

Graphene is a promising material for thermoacoustic sources due to its extremely low heat capacity per unit area and high thermal conductivity. However, current graphene thermoacoustic devices have limited device area and relatively high cost, which limit their applications of daily use. Here, we adopt a dip-coating method to fabricate a large-scale and cost-effective graphene sound source. This sound source has the three-dimensional (3D) porous structure that can increase the contact area between graphene and air, thus assisting heat to release into the air...

We have developed a new, and analytically novel, single sample gene set testing method called Reconstruction Set Test (RESET). RESET quantifies gene set importance based on the ability of set genes to reconstruct values for all measured genes. RESET is realized using a computationally efficient randomized reduced rank reconstruction algorithm (available via the RESET R package on CRAN) that can effectively detect patterns of differential abundance and differential correlation for self-contained and competitive scenarios...

Compartmental models that describe infectious disease transmission across subpopulations are central for assessing the impact of non-pharmaceutical interventions, behavioral changes and seasonal effects on the spread of respiratory infections. We present a Bayesian workflow for such models, including four features: (1) an adjustment for incomplete case ascertainment, (2) an adequate sampling distribution of laboratory-confirmed cases, (3) a flexible, time-varying transmission rate, and (4) a stratification by age group...

By decomposing genome sequences into k-mers, it is possible to estimate genome differences without alignment. Techniques such as k-mer minimisers, for example MinHash, have been developed and are often accurate approximations of distances based on full k-mer sets. These and other alignment-free methods avoid the large temporal and computational expense of alignment. However, these k-mer set comparisons are not entirely accurate within-species and can be completely inaccurate within-lineage. This is due, in part, to their inability to distinguish core polymorphism from accessory differences...

Bootstrap is a simple, yet powerful method of estimation based on the concept of random sampling with replacement. The ridge regression using a biasing parameter has become a viable alternative to the ordinary least square regression model for the analysis of data where predictors are collinear. This paper develops a nonparametric bootstrap-quantile approach for the estimation of ridge parameter in the linear regression model. The proposed method is illustrated using some popular and widely used ridge estimators, but this idea can be extended to any ridge estimator...

Large-scale neuromusculoskeletal models have been used for predicting mechanisms underlying neuromuscular functions in humans. Simulations of such models provide several types of signals of practical interest, such as surface electromyographic signals (EMG), which are compared with experimental data for interpretations of neurophysiological phenomena under study. Specifically, realistic characterization of spectral properties of simulated EMG signals is important for achieving powerful inferences, whereas considerations should be taken for myoelectric signals of different muscles...

Community-based serological studies are increasingly relied upon to measure disease burden, identify population immunity gaps, and guide control and elimination strategies; however, there is little understanding of the potential for and impact of sampling biases on outcomes of interest. As part of efforts to quantify measles immunity gaps in Zambia, a community-based serological survey using stratified multi-stage cluster sampling approach was conducted in Ndola and Choma districts in May-June 2022, enrolling 1245 individuals...

The incidence and morbidity of femoral fractures increases drastically with age. Femoral architecture and associated fracture risk are strongly influenced by loading during physical activities and it has been shown that the rate of loss of bone mineral density is significantly lower for active individuals than inactive. The objective of this work is to evaluate the impact of a cessation of some physical activities on elderly femoral structure and fracture behaviour. The authors previously established a biofidelic finite element model of the femur considered as a structure optimised to loading associated with daily activities...

G protein-coupled receptors (GPCRs) are a major gateway to cellular signaling, which respond to ligands binding at extracellular sites through allosteric conformational changes that modulate their interactions with G proteins and arrestins at intracellular sites. High-resolution structures in different ligand states, together with spectroscopic studies and molecular dynamics simulations, have revealed a rich conformational landscape of GPCRs. However, their supramolecular structure and spatiotemporal distribution is also thought to play a significant role in receptor activation and signaling bias within the native cell membrane environment...

Interactions between SJGAP (skipjack tuna GAPDH-related antimicrobial peptide) and four analogs thereof with model bacterial membranes were studied using Fourier-transform infrared spectroscopy (FTIR) and molecular dynamics (MD) simulations. MD trajectory analyses showed that the N-terminal segment of the peptide analogs has many contacts with the polar heads of membrane phospholipids, while the central α helix interacts strongly with the hydrophobic core of the membranes. The peptides also had a marked influence on the wave numbers associated with the phase transition of phospholipids organized as liposomes in both the interface and aliphatic chain regions of the infrared spectra, supporting the interactions observed in the MD trajectories...

The ability to prioritize among contents in working memory (WM) is critical for successful control of thought and behavior. Recent work has demonstrated that prioritization in WM can be implemented by representing different states of priority in different representational formats. Here, we explored the mechanisms underlying WM prioritization by simulating the double serial retrocuing task with recurrent neural networks. Visualization of stimulus representational dynamics using principal component analysis revealed that the network represented trial context (order of presentation) and priority via different mechanisms...

The fund investment industry heavily relies on the expertise of fund managers, who bear the responsibility of managing portfolios on behalf of clients. With their investment knowledge and professional skills, fund managers gain a competitive advantage over the average investor in the market. Consequently, investors prefer entrusting their investments to fund managers rather than directly investing in funds. For these investors, the primary concern is selecting a suitable fund manager. While previous studies have employed quantitative or qualitative methods to analyze various aspects of fund managers, such as performance metrics, personal characteristics, and performance persistence, they often face challenges when dealing with a large candidate space...

OBJECTIVE: Intraoperative liver deformation poses a considerable challenge during liver surgery, causing significant errors in image-guided surgical navigation systems. This study addresses a critical non-rigid registration problem in liver surgery: the alignment of intrahepatic vascular trees. The goal is to deform the complete vascular shape extracted from preoperative Computed Tomography (CT) volume, aligning it with sparse vascular contour points obtained from intraoperative ultrasound (iUS) images...

Boron neutron capture therapy (BNCT) is an ideal binary targeted radiotherapy for treating refractory tumors. An accelerator-based BNCT (AB-BNCT) neutron source has attracted more and more attention due to its advantages such as higher neutron yield in the keV energy region, less gamma radiation, and higher safety. In addition to 10B, neutrons also react with other elements in the treatment room during BNCT to produce many activation products. Due to the long half-life of some activation products, there will be residual radiation after the end of treatment and the shutdown of the accelerator, which has adverse effects on radiation workers...

This review discusses the research being performed on ionic liquids for the separation of fluorocarbon refrigerant mixtures. Fluorocarbon refrigerants, invented in 1928 by Thomas Midgley Jr., are a unique class of working fluids that are used in a variety of applications including refrigeration. Fluorocarbon refrigerants can be categorized into four generations: chlorofluorocarbons, hydrochlorofluorocarbons, hydrofluorocarbons, and hydrofluoroolefins. Each generation of refrigerants solved a key problem from the previous generation; however, each new generation has relied on more complex mixtures that are often zeotropic, near azeotropic, or azeotropic...