Simulation of Surface Excess Concentrations for a Binary Hydrocarbon Mixture on Graphite |
| |
Authors: | Bernd Fodi Reinhard Hentschke |
| |
Institution: | Max-Planck-Institut für Polymerforschung, Postfach 3148, 55021 Mainz, Germany (fodi@mpip-mainz.mpg.de), DE
|
| |
Abstract: | We perform Molecular Dynamics simulations of thin hydrocarbon films adsorbed on the basal plane of graphite to determine structural and thermodynamic properties. Specifically we study the behaviour of liquid benzene/n-heptane mixtures. The intra adsorbate and the adsorbate-substrate interactions are described using a phenomenological force field whose careful parameterization will be reported in a following paper. The foremost quantity we calculate is the adsorption isotherm, i.e. the surface excess concentration as a function of the benzene bulk mole fraction at T = 283 K, which is in quite reasonable agreement with the experiment. Along with the isotherm we compare the surface induced ordering of the two components in terms of order parameter profiles. |
| |
Keywords: | |
本文献已被 SpringerLink 等数据库收录! |
|