相关论文: Direct MD simulation of liquid-solid phase equilib…
In this article, we implement a recently developed non-equilibrium chemical kinetics model \cite{singhmodeldevelopment2019} based on \textit{ab initio} simulation data and perform verification studies. Direct molecular simulation data is…
Low-temperature plasmas often present non-equilibrium ion distribution functions due to the collisions with the background gas and the presence of strong electric fields. This non-equilibrium is beyond classical fluid models, often…
The molecular dynamics in the ambient-pressure solid phase of (1,1,2)-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline samples obtained by…
A high-pressure hydrogen micromix combustor has been investigated using direct numerical simulation with detailed chemistry to examine the flame structure and stabilisation mechanism. The configuration of the combustor was based on the…
Polyvalent metal melts (gallium, tin, bismuth, etc.) have microscopic structural features, which are detected by neutron and X-ray diffraction and which are absent in simple liquids. Based on neutron and X-ray diffraction data and results…
Molecular dynamics (MD) simulation with modified Brenner's reactive empirical bond order (REBO) potential is a powerful tool to investigate plasma wall interaction on divertor plates in a nuclear fusion device. However, MD simulation box's…
Climate emergency has led to the investigation of CO$_{2}$ valorization routes. A competitive process included in this framework is the catalytic CO$_{2}$ cycloaddition to epoxides, to produce cyclic carbonates. Halide-based Ionic liquids…
In recent years, a significant number of oxygen-bearing complex organic molecules (COMs) have been detected in the gas phase of cold dark clouds such as TMC-1. The formation of these COMs cannot be explained by diffusive mechanisms on…
Molecular dynamics simulations are carried out to investigate the diffusion behavior of penetrable-sphere model fluids characterized by a finite energy barrier $\epsilon$. The self-diffusion coefficient is evaluated from the time-dependent…
Two-dimensional ionic liquids with single site anion and cation-neutral dimer are studied by computer simulations and integral equation techniques, with the aim of characterizing differences with single site anion-cation mixtures, and also…
A major obstacle for the experimental realization of a supersolid phase with cold atomic gases in an optical lattice is the weakness of the nearest-neighbor interactions achievable via magnetic dipole-dipole interactions. In this letter, we…
We report on atomistic simulations of DPPC lipid monolayers using the CHARMM36 lipid force field and four-point OPC water model. The entire two-phase region where domains of the `liquid-condensed' (LC) phase coexist with domains of the…
Human skin oils are a major sink for ozone in densely occupied indoor environments. Understanding how the resulting volatile and semivolatile organic oxidation products influence indoor air chemistry requires accurate representations not…
The density decreases exponentially with height in the solar gravitationally stratified atmosphere, therefore the collisional coupling between the ionized plasma and the neutrals also decreases. Here, we investigate the role of collisions…
The melting curve and fluid equation of state of carbon dioxide have been determined under high pressure in a resistively-heated diamond anvil cell. The melting line was determined from room temperature up to $11.1\pm0.1$ GPa and $800\pm5$…
We propose a method for multi-scale hybrid simulations of molecular dynamics (MD) and computational fluid dynamics (CFD). In the method, usual lattice-mesh based simulations are applied for CFD level, but each lattice is associated with a…
Solids facing a plasma are a common situation in many astrophysical systems and laboratory setups. Moreover, many plasma technology applications rely on the control of the plasma-surface interaction. However, presently often a fundamental…
We present high resolution simulations of two-fluid (ion-neutral) MHD turbulence with resolutions as large as 512^3. The simulations are supersonic and mildly sub-Alfvenic, in keeping with the conditions present in molecular clouds. Such…
Many modern production and measurement facilities incorporate multiphase systems at low pressures. In this region of flows at small, non-zero Knudsen- and low Mach numbers the classical mesoscopic Monte Carlo methods become increasingly…
Accurately modeling dense plasmas over wide ranging conditions of pressure and temperature is a grand challenge critically important to our understanding of stellar and planetary physics as well as inertial confinement fusion. In this work,…