Abstract
A METHOD of calculating properties of simple fluids by computer simulation appeared in 1953 (ref. 1). It entails the generation of large numbers of configurations of N fluid particles (represented by N triplets of co-ordinates) by random displacements of one particle at a time. The potential energy is calculated after each displacement; and, by rejecting appropriate fractions of all steps in which φ increases, one obtains a sequence of configurations which tends towards a Boltzmann distribution. The method has been applied, mainly by Wood et al., to calculate the equation of state of hard-sphere fluids2,3, the pressure, internal energy, specific heat and radial distribution function of argon (Lennard–Jones potential) at 55° C over a range of densities4 and the radial distribution junction of liquid argon at −146.5° C (ref. 5).
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Metropolis, N., Rosenbluth, A. W., Rosenbluth, M. N., Teller, A. W., and Teller, E., J. Chem. Phys., 21, 1087 (1953).
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Michels, A., Wijker, H., and Wijker, H., Physica, 15, 627 (1949).
Van Itterbeek, A., and Verbeke, O., Physica, 26, 931 (1960).
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SINGER, K. Monte Carlo Calculation of Thermodynamic Properties of Simple Fluids. Nature 212, 1449 (1966). https://doi.org/10.1038/2121449a0
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DOI: https://doi.org/10.1038/2121449a0
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