BARC/PUB/2002/0317

 
 

A new perturbative weighted density functional theory for an inhomogeneous hard-sphere fluid mixture

 
     
 
Author(s)

Choudhury, N.; Patra, C. N.; Ghosh, S. K.
(TCS)

Source

Journal of Physics Condensed Matter, 2002. Vol. 12 (46): pp. 11955-11963

ABSTRACT

A new approach to the structure of the inhomogeneous fluid mixture is developed within the framework of density functional theory by expanding the Denton–Ashcroft weighted density-based expression for the first-order direct correlation function as a Taylor series in the weighted density inhomogeneity. The connection of this expansion with the conventional functional Taylor perturbative approach is investigated. A truncation of the proposed expansion coupled with the use of a scaled parameter to mimic the effect of the neglected higher-order contributions, determined self-consistently by forcing the wall theorem to be satisfied, is implemented. The theory is employed to predict the structure of a pure hard-sphere fluid as well as a hard-sphere mixture near a hard wall and the agreement with the available simulation results is found to be very good.

 
 
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