Related papers: Hard spheres at a planar hard wall: Simulations an…
We conduct a numerical study of the dynamic behavior of a dense hard sphere fluid by deriving and integrating a set of Langevin equations. The statics of the system is described by a free energy functional of the Ramakrishnan-Yussouff form.…
Recent years have seen vast improvements in the ability of rigorous quantum-mechanical methods to treat systems of interest to molecular biology. In this review article, we survey common computational methods used to study such large,…
We present results of direct numerical simulation of incompressible fluid flow over a thick bed of mobile, spherically-shaped particles. The algorithm is based upon the immersed boundary technique for fluid-solid coupling and uses a…
Simulation of warm dense matter requires computational methods that capture both quantum and classical behavior efficiently under high-temperature, high-density conditions. Currently, density functional theory molecular dynamics is used to…
Density functional theory is used to study colloidal hard-rod fluids near an individual right-angled wedge or edge as well as near a hard wall which is periodically patterned with rectangular barriers. The Zwanzig model, in which the…
Hard sphere systems in two dimensions are examined for arbitrary density. Simulation results are compared to the theoretical predictions for both the low and the high density limit, where the system is either disordered or ordered,…
We use replica exchange Monte-Carlo simulations to measure the equilibrium equation of state of the disordered fluid state for a binary hard sphere mixture up to very large densities where standard Monte-Carlo simulations do not easily…
Over times shorter than that required for relaxation of enthalpy, a liquid can exhibit striking heterogeneities. The picture of these heterogeneities is complex with transient patches of rigidity, irregular yet persistent, intersected by…
Equilibrium particle densities near a hard wall are studied for a quantum fluid made of point charges which interact via Coulomb potential without any regularization. In the framework of the grand-canonical ensemble, we use an equivalence…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
A new numerical method is presented to efficiently simulate the inelastic hard sphere (IHS) model for granular media, when fluid and frozen regions coexist in the presence of gravity. The IHS model is extended by allowing particles to…
Hard models for particle interactions have played a crucial role in the understanding of the structure of condensed matter. In particular, they help to explain the formation of oriented phases in liquids made of anisotropic molecules or…
The fluid - crystal equilibria of polydisperse mixtures of hard spheres have been studied by computer simulation of the solid phase and using an accurate equation of state for the fluid. A new scheme has been developed to evaluate the…
Studies of strong gravitational lensing in current and upcoming wide and deep photometric surveys, and of stellar kinematics from (integral-field) spectroscopy at increasing redshifts, promise to provide valuable constraints on galaxy…
We explore the possibility of describing the main transport properties of a granular gas by means of a model consisting of elastic hard spheres under the action of a drag force that mimics the inelastic cooling of the granular gas. Direct…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
The simplicity of hard spheres as a model system is deceptive. Although the particles interact solely through volume exclusion, that nevertheless suffices for a wealth of static and dynamical phenomena to emerge, making the model an…
Molecular dynamics simulations have a prominent role in biophysics and drug discovery due to the atomistic information they provide on the structure, energetics and dynamics of biomolecules. Specialized software packages are required to…
Discrete particle simulation, a combined approach of computational fluid dynamics and discrete methods such as DEM (Discrete Element Method), DSMC (Direct Simulation Monte Carlo), SPH (Smoothed Particle Hydrodynamics), PIC…
In this continuum theory, we propose a mathematical framework to study the mechanical interplay of bulk-surfaces materials undergoing deformation and phase segregation. To this end, we devise a principle of virtual powers with a…