Molecular Dynamics Calculations for Liquid Neon and Methane

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Abstract
Molecular dynamics calculations with 256 and 864 particles were performed for liquid methane, neon and for comparison also argon. Empirically determined Lennard‐Jones (12–6) potentials, theoretical Kim‐Gordon potentials and for neon the ‘best’ experimental pair‐potential were used as effective pair‐potentials.The known experimentally measured self‐diffusion coefficients and pair‐distribution functions were reproduced satisfactorily by the molecular dynamics calculations on methane between 95 and 170 K, on neon between 25 and 45 K and for argon in the region of 95 and 130 K. The Kim‐Gordon potential leads to the best agreement with experiment.Compressibility factors were only preliminarily calculated for high densities, they do not agree with the experimental data.