The computer simulation of adsorbed hydrocarbons

Leggetter, Steven Alexander (1990) The computer simulation of adsorbed hydrocarbons. University of Southampton, Doctoral Thesis.

Abstract

Computer simulations of adsorbed hydrocarbons on the basal plane of graphite have been performed using the molecular dynamics and Monte Carlo techniques. The effect of a static external field on the equilibrium properties of adsorbed fluid butane and decane have been studied using a united atom representation of the hydrocarbon. The simulations have been performed at several coverages and the results have been compared with experiment and previous simulations of adsorbed molecules. The time dependant properties of two butane coverages and one decane coverage have been studied and these results have also been compared with experiment. The translation and rotational motion in and out of the surface plane has been investigated and the coupling between these processes is studied. A technique to calculate rate constants for dynamic processes at equilibrium has been modified to study the rate of transfer between adsorbed layers. An explicit hydrogen model has been used to study the melting of an incommensurate patch of adsorbed hexane. A uniaxial expansion driven by coverage is also studied. The results of the commensurate and incommensurate simulations of adsorbed hexane are compared with energy minimization results and experiment.

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