Generalized van der Waals theory VIII. An improved analysis of the liquid/gas interface |
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Authors: | Sture Nordholm James Gibson Malcolm A. Hooper |
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Affiliation: | (1) Department of Theoretical Chemistry, University of Sydney, 2006 Sydney, N.S.W., Australia;(2) Present address: Racal-Decca Defense Systems (Radar) Ltd., Lyon Road, Walton-on-Thames, KT12 3PS Surrey, England |
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Abstract: | We extend a preceding application of the GvdW theory to the prediction of interface profiles and surface tension in simple fluids by incorporating a variational determination of the effective hard-sphere diameter. This has previously been found to improve the predicted equation of state. Here we find that it also improves the prediction of interface profiles and surface tension in LJ(12-6) fluids. The agreement with experiment and simulation when these quantities are considered as functions ofT/Tc is to within about 5%. As in our earlier calculations the nonlocal entropie effects are found to reduce the surface tension by 5%–10%. In the present conceptually more accurate theory this significantly improves the agreement with experiment and simulation. |
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Keywords: | Simple fluids interface profile surface tension nonlocal entropy variational hard-sphere diameter |
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