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Strathprints serves world leading Open Access research by the University of Strathclyde, including research by the Strathclyde Institute of Pharmacy and Biomedical Sciences (SIPBS), where research centres such as the Industrial Biotechnology Innovation Centre (IBioIC), the Cancer Research UK Formulation Unit, SeaBioTech and the Centre for Biophotonics are based.

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Weighted density functional theory for simple fluids: supercritical adsorption of a Lennard-Jones fluid in an ideal slit pore

Sweatman, M.B. (2001) Weighted density functional theory for simple fluids: supercritical adsorption of a Lennard-Jones fluid in an ideal slit pore. Physical Review E: Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics, 63 (3). 031102. ISSN 1063-651X

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Abstract

The adsorption of a Lennard-Jones fluid in an ideal slit pore is studied using weighted density functional theory. The intrinsic Helmholtz free-energy functional is separated into repulsive and attractive contributions. Rosenfeld's accurate fundamental measure functional is employed for the repulsive functional while another weighted density functional method is employed for the attractive functional. This other method requires an accurate equation of state for the bulk fluid and an accurate pair-direct correlation function for a uniform fluid, determined analytically or numerically. The results for this theory are compared against mean-field density functional theory and grand canonical ensemble simulation results, modeling the adsorption of ethane in a graphite slit. The results indicate that the weighted density functional method applied to the attractive functional can offer a significant increase in accuracy over the mean-field theory.