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Computer Simulation of Liquids
Introduction Statistical mechanics Molecular dynamics Monte Carlo methods Some tricks of the trade How to analyse the results Advanced simulation techniques Non-equilibrium molecular dynamicsExpand
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Phase-Diagram of the Hard Biaxial Ellipsoid Fluid
The phase diagram of fluids of hard biaxial ellipsoids with c/a=10 and b/a∈{1,10}, where a, b, and c are the semi-axes, has been studied using computer simulation. Four homogeneous phases are inExpand
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Drag on particles in a nematic suspension by a moving nematic-isotropic interface.
We report a clear demonstration of drag on colloidal particles by a moving nematic-isotropic interface. The balance of forces explains our observation of periodic, striplike structures that areExpand
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Molecular dynamics simulation of a chemical reaction in solution
We have carried out a study, using the molecular dynamics simulation technique, of a simple model describing a chemical reaction in solution. The model consists of a three body reaction complex, inExpand
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A thermostat for molecular dynamics of complex fluids
A thermostat of the Nosé–Hoover type, based on relative velocities and a local definition of the temperature, is presented. The thermostat is momentum-conserving and Galilean-invariant, which shouldExpand
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Shear viscosity for fluids of hard ellipsoids: A kinetic theory and molecular dynamics study
The frequency‐dependent shear viscosity η(ω) and the shear‐orientation coupling parameter R are calculated for fluids of hard prolate ellipsoids of revolution, using kinetic theory and molecularExpand
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Brownian dynamics simulation of a chemical reaction in solution
We present a study, using the brownian dynamics simulation technique, of a simple model of a chemical reaction in solution. The model consists of the transfer of a particle between two substrateExpand
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On the anisotropy of diffusion in nematic liquid crystals: test of a modified affine transformation model via molecular dynamics
An affine transformation model is applied to the diffusion coefficients of perfectly aligned and partially aligned ellipsoidal particles. It is tested against molecular dynamics simulations of hardExpand
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