相关论文: A molecular dynamics simulation study on the frust…

In this paper we have investigated via experimental and simulations techniques the transport properties, in terms of total ionic conductivity and ion diffusion coefficients, of ionic liquids and lithium salt mixtures composed of two anions,…

In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…

Fragmentation dynamics in the Coulomb explosion of hydrocarbons, specifically methane, ethane, propane, and butane, are investigated using time dependent density functional theory (TDDFT) simulations. The goal of this work is to elucidate…

We present a minimal model for simulating dynamics of assorted lipid assemblies in a computationally efficient manner. Our model is particle-based and consists of coarse-grained beads put together on a modular platform to give generic…

Background: Applications of nuclear time-dependent density functional theory (TDDFT) are often capable of providing quantitative description of heavy ion reactions. However, the structure of pre-compound states produced in heavy ion…

Molecular dynamics simulations of nanometer-sized lead clusters have been performed using the Lim, Ong and Ercolessi glue potential (Surf. Sci. {\bf 269/270}, 1109 (1992)). The binding energies of clusters forming crystalline (fcc),…

We investigate the structural properties of liquid water at near ambient conditions using first-principles molecular dynamics simulations based on a semilocal density functional augmented with nonlocal van der Waals interactions. The…

Molecular dynamics simulations are performed to study the lithium jumps in LiPO3 glass. In particular, we calculate higher-order correlation functions that probe the positions of single lithium ions at several times. Three-time correlation…

Complex plasma mixtures with three or more components are often encountered in astrophysics or in inertial confinement fusion (ICF) experiments. For mixtures containing species with large differences in atomic number Z, the modeling needs…

Lennard-Jones (LJ) fluids serve as an important theoretical framework for understanding molecular interactions. Binary LJ fluids, where two distinct species of particles interact based on the LJ potential, exhibit rich phase behavior and…

We investigated the Rayleigh-Plateau instability at the interface between two immiscible liquids of equal viscosity using molecular dynamics simulations. Two types of initial conditions were considered, one with an imposed single-mode…

The performance of modern lithium-sulfur (Li/S) battery systems critically depends on the electrolyte and solvent compositions. For fundamental molecular insights and rational guidance of experimental developments, efficient and…

The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…

In the current work we present a new modelling approach for simulating meso-scopic phenomena related to lubrication of the piston ring-cylinder liner contact. Our geometry allows a variable confinement gap and a varying amount of lubricant…

Among the distinctive structural features of lithium ionic liquids (LILs), a novel class of single-component electrolytes, the variation of the electron-withdrawing group stands out as a key factor in determining their dynamics. To…

Intrinsically disordered proteins (IDPs) do not possess well-defined three-dimensional structures in solution under physiological conditions. We develop all-atom, united-atom, and coarse-grained Langevin dynamics simulations for the IDP…

Ionic liquids (ILs) feature a tailorable and wide range of structural, chemical and electronic properties that make this class of materials suitable to a broad variety of forefront applications in next-generation electronics. Yet, their…

We have used molecular dynamics simulations to study the effect of water on the wetting behavior and the interfacial structure of ionic liquid (IL) 1-ethyl-3-methylimidazolium boron tetrafluoride[EMIM][BF4] droplets on graphite surfaces…

Ionic liquid ion sources are a promising technology that can be used for many applications from space propulsion to focused ion beam microetching. Ionic liquid ion sources produce ion beams by extracting single ions and metastable solvated…

Event-driven molecular dynamics simulations are carried out on two rigid body systems which differ in the symmetry of their molecular mass distributions. First, simulations of methane in which the molecules interact via discontinuous…