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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 71, 1990 - Issue 5
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Original Articles

Monte Carlo study of hard-body fluids at a hard wall: pure fluids and mixtures of spheres, heteronuclear dumbbells and linear triatomics

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Pages 915-929 | Received 20 Mar 1990, Accepted 25 Jun 1990, Published online: 22 Aug 2006
 

Abstract

Pure fluids of hard heteronuclear dumbbells and linear symetric triatomics, and binary mixtures of these fluids with hard spheres at a hard structureless wall, are studied by Monte Carlo simulations. In addition to density profiles (angle-averaged wall/site pair correlation functions) of all atomic sites in each molecule, the average number density of sites in the first layer, and radial slices through the full one-particle correlation function of triatomics, are also calculated. Different patterns of packing of the dumbbells and triatomics in the mixtures are found, and their dependence on the state conditions is discussed. Finally, we derive the general expression relating the system pressure to the contact values of the wall/site correlation functions.

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