280 citations · 1.3k across the 22 of their papers we have counts for
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Hard spheres at a planar hard wall: Simulations and density functional theory
R. L. Davidchack, B. B. Laird, R. Roth
Hard spheres are a central and important model reference system for both homogeneous and inhomogeneous fluid systems. In this paper we present new high-precision molecular-dynamics…
Parameterizing the surface free energy and excess adsorption of a hard-sphere fluid at a planar hard wall
Ruslan L. Davidchack, Brian B. Laird, Roland Roth
he inhomogeneous structure of a fluid at a wall can be characterized in several ways. Within a thermodynamic description the surface free energy and the excess adsorption a…
Interfacial free energy of a hard-sphere fluid in contact with curved hard surfaces
Brian B. Laird, Ruslan L. Davidchack
Using molecular-dynamics simulation, we have calculated the interfacial free energy, γ, between a hard-sphere fluid and hard spherical and cylindrical colloidal particles, as funct…
Generating Generalized Distributions from Dynamical Simulation
Eric J. Barth, Brian B. Laird, Benedict J. Leimkuhler
We present a general molecular-dynamics simulation scheme, based on the Nose' thermostat, for sampling according to arbitrary phase space distributions. We formulate numerical meth…
On the approximation of Feynman-Kac path integrals for quantum statistical mechanics
Stephen D. Bond, Brian B. Laird, Benedict J. Leimkuhler
Discretizations of the Feynman-Kac path integral representation of the quantum mechanical density matrix are investigated. Each infinite-dimensional path integral is approximated b…
Weighted-density approximation for general nonuniform fluid mixtures
Ruslan L. Davidchack, Brian. B. Laird
In order to construct a general density-functional theory for nonuniform fluid mixtures, we propose an extension to multicomponent systems of the weighted-density approximation (WD…