相关论文: Transport phenomena and microscopic structure in p…
A Lennard--Jones model of a binary dense liquid (A,B) with a symmetrical miscibility gap is investigated by means of computer simulation methods. Semigrand--canonical Monte Carlo simulations yield the phase diagram in the $T$--$x$ plane…
We use Monte Carlo and molecular dynamics simulations to study phase behavior and transport properties in a symmetric binary fluid where particles interact via Lennard-Jones potential. Our results for the critical behavior of collective…
A symmetrical binary, A+B Lennard-Jones mixture is studied by a combination of semi-grandcanonical Monte Carlo (SGMC) and Molecular Dynamics (MD) methods near a liquid-liquid critical temperature $T_c$. Choosing equal chemical potentials…
Results for transport properties, in conjunction with phase behavior and thermodynamics, are presented at the criticality of a binary Lennard-Jones fluid from Monte Carlo and molecular dynamics simulations. Evidence for much stronger…
It is demonstrated that properly reduced transport coefficients (self-diffusion, shear viscosity, and thermal conductivity) of Lennard-Jones fluids along isotherms exhibit quasi-universal scaling on the density divided by its value at the…
The dynamic and static critical behavior of five binary Lennard-Jones liquid mixtures, close to their continuous demixing points (belonging to the so-called model H' dynamic universality class), are studied computationally by combining…
We have carried out extensive equilibrium molecular dynamics (MD) simulations to study the structure and the interfacial properties in the liquid-vapor (LV) phase coexistence of partially miscible binary Lennard-Jones (LJ) mixtures. By…
Unlike crystalline solids or ideal gases, transport properties remain difficult to describe from a microscopic point of view in liquids, whose dynamics result from complex energetic and entropic contributions at the atomic scale. Two…
The transport coefficients of a granular binary mixture driven by a stochastic bath with friction are determined from the inelastic Boltzmann kinetic equation. A normal solution is obtained via the Chapman-Enskog method for states near…
We investigate the hydrodynamic properties of a fluid simulated with a mesoscopic solvent model. Two distinct regimes are identified, the `particle regime' in which the dynamics is gas-like, and the `collective regime' where the dynamics is…
A kinetic Monte Carlo (KMC) method is used to study the structural properties and dynamics of a supercooled binary Lennard-Jones liquid around the glass transition temperature. This technique permits us to explore the potential energy…
Correlation functions and transport coefficients of self-diffusion and shear viscosity of a binary Lennard-Jones mixture with components differing only in their particle mass are studied up to high values of the mass ratio $\mu$, including…
We investigate energy transport in several two-level atom or spin-1/2 models by a direct coupling to heat baths of different temperatures. The analysis is carried out on the basis of a recently derived quantum master equation which…
The aim of this study is to understand deeper the thermal diffusion transport process (Ludwig-Soret effect) at the microscopic level. For that purpose, the recently developed reverse nonequilibrium molecular dynamics method was used to…
Three structural populations with distinct average mobility are identified within an equilibrium two-dimensional Lennard-Jones fluid simulated via molecular dynamics at a constant temperature and varying density. Quantifying the structure…
This work derives the Navier--Stokes hydrodynamic equations for a model of a confined, quasi-two-dimensional, $s$-component mixture of inelastic, smooth, hard spheres. Using the inelastic version of the revised Enskog theory, macroscopic…
Transport phenomena are studied for a binary (AB) alloy on a rigid square lattice with nearest-neighbor attraction between unlike particles, assuming a small concentration $c_v$ of vacancies $V$ being present, to which $A(B)$ particles can…
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity, and thermal conductivity for 38 different dipolar two-center Lennard-Jones fluids along the bubble…
The description of molecular motion by macroscopic hydrodynamics has a long and continuing history. The Stokes-Einstein relation between the diffusion coefficient of a solute and the solvent viscosity predicted using macroscopic continuum…
We present molecular dynamics simulations of a binary Lennard-Jones mixture at temperatures below the kinetic glass transition. The ``mobility'' of a particle is characterized by the amplitude of its fluctuation around its average position.…