On the Triplet Structure of Binary Liquids
Sonia Jorge, G. Kahl, Enrique Lomba and José L. F. Abascal
Journal of Chemical Physics 113, 3302-3309 (2000)
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[DOI]
ABSTRACT
An approach to calculate the triplet structure of a simple liquid,
that has been proposed some years ago by Barrat, Hansen, and Pastore [Phys.
Rev. Lett. [58, 2075 (1987)] has been tested in the binary case.
This approach is based on a factorization ansatz for the triplet direct
correlation function c3; the unknown factor function is determined
via the sum rule relating c3 and the pair direct correlation
function which is the only input information of the system that is required
in this formalism. We present an efficient and stable numerical algorithm
which solves the six (partly coupled) integral equations for the unknown
factor functions. Results are given for the case of a binary hard-sphere
mixture and complemented by computer simulation data.
