相关论文: Soft core thermodynamics from self-consistent hard…
We investigate the kinetics of bubble coarsening in a single component Lennard-Jones fluid using large-scale molecular dynamics simulations. A homogeneous high-temperature system is quenched below the critical temperature to induce the…
In this paper we present a simulation study of density, structural and diffusion anomalies in core-softened system introduced in our previous publications. It is well-known, that with appropriate parametrization, core-softened systems are…
We study the dynamical decay of the van Hove function of Brownian hard spheres using event-driven Brownian dynamics simulations and dynamic test particle theory. Relevant decays mechanisms include deconfinement of the self particle, decay…
In this work we develop a new classical perturbation theory for water which incorporates the transition to tetrahedral symmetry in both the dispersion and hydrogen bonding contributions to the free energy. This transition is calculated…
We develop a multidensity formulation of the Ornstein-Zernike equation with Percus-Yevick closure for hard spheres with anisotropic surface adhesion of tetrahedral quadrupolar-like symmetry. An analytical solution is obtained using the…
The stability-limit conjecture (SLC) proposes that the liquid spinodal of water returns to positive pressure in the supercooled region, and that the apparent divergence of water's thermodynamic response functions as temperature decreases…
The traditional view that the physical properties of a simple liquid are determined primarily by its repulsive forces was recently challenged by Berthier and Tarjus, who showed that in some cases ignoring the attractions leads to large…
The supersolid phase of soft-core bosons in two dimensions is investigated using the self-consistent Hartree-Fock and quantum Monte Carlo methods. An approximate phase diagram at finite temperatures is initially constructed using the…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…
Discrete particle simulations are widely used to study large-scale particulate flows in complex geometries where particle-particle and particle-fluid interactions require an adequate representation but the computational cost has to be kept…
This paper presents a modified grand canonical ensemble which provides a new simple and efficient scheme to study few-body fluid-like inhomogeneous systems under confinement. The new formalism is implemented to investigate the exact…
Using a simple mean-field density functional theory theory (DFT), we investigate the structure and phase behaviour of a model colloidal fluid composed of particles interacting via a pair potential which has a hard core of diameter $\sigma$,…
The short--time self diffusion coefficient of a sphere in a suspension of rigid rods is calculated in first order in the rod volume fraction. For low rod concentrations the correction to the Einstein diffusion constant of the sphere is a…
Laboratory plasma production almost always preferentially heats either the ions or electrons, leading to a two-temperature state. High-fidelity modeling of these systems can be achieved with density functional theory molecular dynamics in…
Frequency-dependence of specific heat in supercooled hard sphere liquid is computed using quantum mode-coupling theory (QMCT). Mode-coupling equations are solved using recently proposed perturbative method that allows to study relaxation in…
We propose a method of transformation from a force curve obtained with a surface force apparatus (SFA) to a density distribution of a liquid near a surface. The method is based on the statistical mechanics of liquids. As a first step, we…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…
An approach to obtain the structural properties of additive binary hard-sphere mixtures is presented. Such an approach, which is a nontrivial generalization of the one recently used for monocomponent hard-sphere fluids [S. Pieprzyk, A. C.…
The shear-transformation-zone (STZ) theory of plastic deformation in glass-forming materials is reformulated in light of recent progress in understanding the roles played the effective disorder temperature and entropy flow in nonequilibrium…
We report on the development of a test-particle based kinetic Monte Carlo code for large systems and its application to simulate matter in the continuum regime. Our code combines advantages of the Direct Simulation Monte Carlo and the…