The BBGKY equation in the interaction site model for polyatomic molecular fluids.

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概要

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• We extend the atom-atom interaction site model to a fluid of polyatomic molecules in an external field by deriving the first Born-Bogoliubov-Green-Kirkwood-Yvon(BBGKY) hierarchy for a nonuniform system. It is shown that the intramolecular structure contributes to the density gradient as well as the intermolecular correlations. By invoking the mechanical equilibrium conditions for microscopic forces we also obtain new expression for the gradient of the pressure tensor in inhomogeneous fluids. The BBGKY equation provides a consistency check on any theories of the interaction site variety. An examination of the so-called RISM theory of uniform fluids shows that the latter is inconsistent with respect to the BBGKY condition.

• 公益社団法人 日本化学会の論文

著者

• Lee Lloyd

  School of Chemical Engineering and Materials Science, The University of Oklahoma

関連論文

• The BBGKY equation in the interaction site model for polyatomic molecular fluids.
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