• Publications
  • Influence
Disorder in crystals
  • 431
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Rotational insertion bias: a novel method for simulating dense phases of structured particles, with particular application to water
A novel method has been developed to bias the insertion of structured particles into dense phases during grand canonical and Gibbs ensemble Monte Carlo simulations. The method biases the orientationExpand
  • 91
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Determination of the chemical potential by the particle insertion method and by its inverse
An explanation has been found for the disparity between two widely used and apparently equivalent methods for the determination of the chemical potential by molecular simulation. There is a hithertoExpand
  • 13
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Monte Carlo grand canonical ensemble calculation in a gas-liquid transition region for 12-6 Argon
Abstract A Monte Carlo method for the grand canonical ensemble is described and used to study the gas-liquid transition of a 12-6 fluid at a reduced temperature of 1.15. In the region of theExpand
  • 133
Thermodynamic study of the linde sieve 5A + methane system
The heat capacities of two samples of sieve containing ethane have been measured from ∼55 to ∼290 K. Below 150 K difficulty was experienced as a consequence of the very slow rate of approach toExpand
  • 33
Studies of high density water films by computer simulation
Monte Carlo (N.V.T.) simulations have been carried out on model systems representing films of water of thickness ∼ 13 A at 298 and 363 K. The water-water potential was cut off at 9·3 A and aExpand
  • 39
Grand ensemble Monte-Carlo studies of physical adsorption
A grand canonical ensemble, Monte Carlo method has been used to simulate 12-6 argon-like molecules in the potential field of a plane, uniform homogeneous solid. The adsorbent field was assumed to beExpand
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