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The molecular dynamics simulation technique has been used to study the adsorption of hydrocarbons on a structured graphite surface. Simulations were performed on a united atom model of butane at 282 K and surface coverages of 22.3 Å2/molecule and 32 Å2/molecule. One simulation of decane was performed at 291 K and a surface coverage of 85.6 Å2/molecule. We report in‐plane and out‐of‐plane velocity autocorrelation functions and the surface diffusion coefficients, angular velocity and the reorientational correlation functions and the time correlation functions associated with the conformational dynamics of these flexible molecules.
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Leggetter et al. (1990) studied this question.
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