相关论文: Insight into the Li$_2$CO$_3$-K$_2$CO$_3$ eutectic…
We have established a comprehensive study of the molecular dynamics of the menthol-thymol mixture, the prototype of the new class of type V deep eutectic solvents. Dielectric spectroscopy and differential scanning calorimetry were combined…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
We introduce and study a new class of kinetic equations, which arise in the description of nonequilibrium macroscopic dynamics of soliton gases with elastic collisions between solitons. These equations represent nonlinear…
Relevant information about the nature of the dynamics of ions in electrolytes can be obtained by studying the nonlinear dependence on an applied electric field. Here we use molecular dynamics (MD) simulations to study the field effects for…
In this paper we develop a stochastic boundary conditions (SBC) for event-driven molecular dynamics simulations of a finite volume embedded within an infinite environment. In this method, we first collect the statistics of…
Recent highly idealized model studies of lubricated nanofriction for two crystalline sliding surfaces with an interposed thin solid crystalline lubricant layer showed that the overall relative velocity of the lubricant $v_{\rm lub} / v_{\rm…
Electronic friction and Langevin dynamics is a popular mixed quantum-classical method for simulating the nonadiabatic dynamics of molecules interacting with metal surfaces, as it can be computationally more efficient than fully quantum…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
Classical molecular dynamics (MD) has been shown to be effective in simulating heat conduction in certain molecular junctions since it inherently takes into account some essential methodological components which are lacking with quantum…
The method of molecular dynamics is used to study behavior of a ultracold non-ideal ion-electron Be plasma in a uniform magnetic field. Our simulations yield an estimate for the rate of electron-ion collisions which is…
Modeling of the spectral line energy distribution (SLED) of the CO molecule can reveal the physical conditions (temperature, density) of molecular gas in Galactic clouds and other galaxies. Recently, the Herschel Space Observatory and ALMA…
The ion-bombardment induced evolution of intermixing is studied by molecular dynamics simulations and by Auger electron spectroscopy depth profiling analysis (AESD) in Cu/Co multilayer. It has been shown that from AESD we can derive the…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
The results of experimental measurements, molecular dynamics simulation, and theoretical calculations of the viscosity of a cobalt melt in a temperature range of $1400-2000$~K at a pressure $p=1.5$~bar corresponding to an overcooled melt at…
We perform three-dimensional direct numerical simulations of surface-driven convection near the temperature of maximum density $\tilde T_{md}$. A dynamic surface boundary condition couples heat flux through the surface to the induced…
We develop analytic approximations of thermodynamic functions of fully ionized nonideal electron-ion plasma mixtures. In the regime of strong Coulomb coupling, we use our previously developed analytic approximations for the free energy of…
A nonequilibrium thermodynamic model is presented for the nonisothermal lithium-ion battery cell. Coupling coefficients, all significant for transport of heat, mass, charge and chemical reaction, were used to model profiles of temperature,…
Ultracold chemical reactions of weakly bound triplet-state alkali-metal dimer molecules have recently attracted much experimental interest. We perform rigorous quantum scattering calculations with a new $ab\, initio$ potential energy…
The interaction of mass-selected atomic clusters and nanoparticles with surfaces attracts strong interest in view of fundamental research and technological applications. Understanding dynamics of the deposition process is important for…
We present a new methodology to analyze complicated multi-physics simulations by introducing a fictitious parameter. Using the method, we study quantum mechanical aspects of an organic molecule in water. The simulation is variationally…