Correlations in the Motion of Atoms in Liquid Argon

1964/10/19 by A. Rahman · 1 voice · 29 citations
Physics and Astronomy · #Quantum, superfluid, helium dynamics #Advanced Thermodynamics and Statistical Mechanics #Spectroscopy and Quantum Chemical Studies

paper · doi:10.1103/physrev.136.a405

Abstract

A system of 864 particles interacting with a Lennard-Jones potential and obeying classical equations of motion has been studied on a digital computer (CDC 3600) to simulate molecular dynamics in liquid argon at 94.4\ifmmode^∘\else\textdegree\fiK and a density of 1.374 g cm^\ensuremath-3. The pair-correlation function and the constant of self-diffusion are found to agree well with experiment; the latter is 15% lower than the experimental value. The spectrum of the velocity autocorrelation function shows a broad maximum in the frequency region \ensuremathω=0.25(\frack_BT\ensuremathℏ). The shape of the Van Hove function G_s(r, t) attains a maximum departure from a Gaussian at about t=3.0\ifmmode×\else\texttimes\fi10^\ensuremath-12 sec and becomes a Gaussian again at about 10^\ensuremath-11 sec. The Van Hove function G_d(r, t) has been compared with the convolution approximation of Vineyard, showing that this approximation gives a too rapid decay of G_d(r, t) with time. A delayed-convolution approximation has been suggested which gives a better fit with G_d(r, t); this delayed convolution makes G_d(r, t) decay as t⁴ at short times and as t at long times.

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Discussions

• Which five papers have most inspired you scientifically? Here is Michele Parrinello's answer (in no particular order): 1.) A. Rahman, "Correlations in the Motion of Atoms in Liquid Argon", Phys. Rev. [bsky, 15 points, 3 comments]

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