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Abstract Computational efficiency and accuracy always conflict with each other in molecular dynamics (MD) simulations. How to enhance the computational efficiency and keep accuracy at the same time is concerned by each c...

Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by cholinergic dysfunction, making acetylcholinesterase (AChE) a key therapeutic target. Although Garcinia kola has been widely reported ...

Fluorinated ether-based electrolytes represent a promising avenue for improving lithium-ion battery performance and safety, yet the molecular mechanisms governing ion transport in these systems remain insufficiently unde...

Yuan Cui,1,2 Jingyi Hu,1 Yanan Li,1 Yiheng Tong,1 Hong Shen1 1Department of Gastroenterology, Jiangsu Province Hospital of Chinese Medicine, Affiliated Hospital of Nanjing University of Chinese Medicine, Nanjing, 210001,...

Precise temporal coordination in crowd simulation—ensuring agents arrive at targets in a specific order or at set intervals—remains a challenge for real-time applications. While existing force-based methods...

1-Indanone thiosemicarbazones (TSCs) display a broad spectrum of pharmacological activities. However, their extremely poor solubility and self-aggregation tendency in water hurdles the reliable evaluation of the activity...

This study employs molecular dynamics (MD) simulations to systematically investigate the effects of the degree of polymerization (DP 10, 20, and 35) on the mechanical and tribological properties of nitrile butadiene rubb...

Abstract The multicomponent thermal fluid (MTF) process is a pivotal technology for enhancing heavy oil recovery. However, its injection often triggers particle migration and deposition within reservoirs, leading to perm...

The paper investigates the process of liquid-phase sintering of amorphous iron-based nanoparticles by the method of molecular dynamics simulations. The classical molecular dynamics package LAMMPS was used for modeling. V...

The Nipah virus (NiV) is a zoonotic pathogen known for causing severe illnesses in both animals and humans, including encephalitis and respiratory issues. In this study, we present a nonlinear system of ordinary differen...

Abstract Esophageal cancer (EC) is a malignant tumor characterized by high incidence and mortality, and its complex pathogenesis necessitates the development of effective therapeutic strategies. In this study, we investi...

Abstract As global warming continues, the Earth's cryosphere is experiencing severe degradation. This study leverages a novel combination of distributed acoustic sensing (DAS) and artificial intelligence to monitor and d...

Graphyne, a novel carbon allotrope, is a two-dimensional lattice of sp2+sp1 hybridization-type carbon atoms, similar to graphene. The initiation and development of wrinkles in single-layer graphynes (α-, β-, γ-, and 6...

We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl 3Br. We investigated the short-range orientational order using a recently developed classification method and we found that both p...

Molecular Dynamics (MD) simulations can help to utimingnderstand an immense number of phenomena at the nano and microscale. They often require the exploration of large parameter space, and a possible parallelization str...

Abstract The direct simulation Monte Carlo (or DSMC) method has, in recent years, become widely used in engineering and scientific studies of gas flows that involve low densities or very small physical dimensions. This m...

We present ab initio quantum-mechanical molecular-dynamics simulations of the liquid-metal--amorphous-semiconductor transition in Ge. Our simulations are based on (a) finite-temperature density-functional theory of the o...

In the molecular dynamics simulation method for fluids, the equations of motion for a collection of particles in a fixed volume are solved numerically. The energy, volume, and number of particles are constant for a parti...

Adequate initial configurations for molecular dynamics simulations consist of arrangements of molecules distributed in space in such a way to approximately represent the system's overall structure. In order that the simu...

This dissertation contributes to the theoretical and experimental foundation of disturbance rejection control in dynamic bipedal robots. Disturbances produced by model uncertainties and external disturbances are studied ...

We present a study of the microscopic dynamics of water trapped in reverse non-ionic micelles by means of a series of molecular dynamics simulations. The analysis of the effects of micellar confinement on spectroscopical...

This research took advantage of the new features of the MCNPX 6.2 algorithm to model the 3He (n,p) nuclear reaction. The neutron source for the simulation is Am-Be, which emits neutrons with an average energy of 5 MeV. T...

Abstract The significance of liquids in abrasive wire sawing has been demonstrated in several studies. However, the performance of its spreading behavior is limited by the current development trend, where the wafer has a...

The technique of air sterilization by thermal effect was revisited in this work. The impact of incorporating a high efficiency heat recovery exchanger to a sterilizing cell was especially assessed. A mathematical model w...