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The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested…
Physics students now have access to interactive molecular dynamics simulations that can model and animate the motions of hundreds of particles, such as noble gas atoms, that attract each other weakly at short distances but repel strongly…
Test particles interact with a medium by means of a bimolecular reversible chemical reaction. Two species are assumed to be much more numerous so that they are distributed according fixed distributions: Maxwellians and Dirac's deltas.…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
The gradual insertion method for direct calculation of the chemical potential by molecular simulation is applied in the NpT ensemble to different quadrupolar two-centre Lennard-Jones fluids at high density state points. The results agree…
By combining methods of kinetic and density functional theory, we present a description of molecular fluids which accounts for their microscopic structure and thermodynamic properties as well as for the hydrodynamic behavior. We focus on…
Two dimensional simulations of non-cohesive granular matter in a biaxial shear tester are discussed. The effect of particle elasticity on the mechanical behavior is investigated using two complementary distinct element methods (DEM): Soft…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…
We study the thermodynamics of binary mixtures with the volume fraction of the minority component less than the amount required to form a flat interface and show that the surface tension dominated equilibrium phase of the mixture forms a…
Computational studies of the thermodynamic properties of materials at the mesoscopic and macroscopic scales -- involving lengths and times of at least $\mu$m and $\mu$s, respectively -- rely on a coarse-graining approximation such that only…
We study two types of intrinsic uncertainties, statistical errors and system size effects, in estimating shear viscosity via equilibrium molecular dynamics simulations and compare them with the corresponding uncertainties in evaluating the…
We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent…
The approach to the calculation of quantum dynamical correlation functions is presented in the framework of the Mori theory. An unified treatment of classic and quantum dynamics is given in terms of Weyl representation of operators and…
Three algorithm are proposed to evaluate volume potentials that arise in boundary element methods for elliptic PDEs. The approach is to apply a modified fast multipole method for a boundary concentrated volume mesh. If $h$ is the meshwidth…
The rigorous tools of convex analysis are used to examine various serial and parallel combinations of linear viscosity and perfect plasticity. Nonlinear viscosities are also considered. The general aim is to synthesize a single convex…
All living cells transport molecules and ions across membranes, often against concentration gradients. This active transport requires continual energy expenditure and is clearly a nonequilibrium process for which standard equilibrium…
We propose a protocol to model accurately the electromechanical behavior of dielectric elastomer membranes using experimental data of stress-stretch and voltage-stretch tests. We show how the relationship between electric displacement and…
We have carried out nonequilibrium molecular dynamics simulations of a system of crosslinked particles under shear flow conditions. As the fraction of crosslinks $p$ is increased the system approaches a gel point at which the shear…
We present molecular dynamics simulations of mono- or bidisperse inelastic granular gases driven by vibrating walls, in two dimensions (without gravity). Because of the energy injection at the boundaries, a situation often met…
The exact exchange potential in time-dependent density-functional theory is defined as an orbital functional through the time-dependent optimized effective potential (TDOEP) method. We numerically solve the TDOEP integral equation for the…