280 citations · 1.3k across the 22 of their papers we have counts for
4 papers · 1 filter
A molecular-dynamics algorithm for mixed hard-core/continuous potentials
Yao A. Houndonougbo, Brian B. Laird, Benedict J. Leimkuhler
We present a new molecular-dynamics algorithm for integrating the equations of motion for a system of particles interacting with mixed continuous/impulsive forces. This method, whi…
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…
Molecular dynamics simulation of binary hard-sphere crystal/melt interfaces
Ruslan L. Davidchack, Brian. B. Laird
We examine, using molecular dynamics simulation, the structure and thermodynamics of the (100) and (111) disordered face-centered cubic (FCC) crystal/melt interfaces for a binary h…
Symplectic algorithm for constant-pressure molecular dynamics using a Nose-Poincare thermostat
Jess B. Sturgeon, Brian B. Laird
We present a new algorithm for isothermal-isobaric molecular-dynamics simulation. The method uses an extended Hamiltonian with an Andersen piston combined with the Nos'e-Poincar'e…