Thermodynamically consistent Reference Interaction Site Model theory of the tangent diatomic fluid

Details Thermodynamically consistent Reference Interaction Site Model theory of the tangent diatomic fluid Thermodynamically consistent Reference Interaction Site Model theory of the tangent diatomic fluid

2008-12-22

arxiv.org/abs/0812.4257v1

Physics

Condensed Matter

Statistical Mechanics

Typeset with LaTeX, 6 pages, 3 figures (5 subfigures), 28 references, submitted to Chem. Phys. Lett

Scientific paper

10.1016/j.cplett.2009.01.064

Thermodynamic and structural properties of the tangent diatomic fluid are studied in the framework provided by the Reference Interaction Site Model (RISM) theory, coupled with a Modified Hypernetted Chain closure. The enforcement of the internal thermodynamic consistency of the theory is described in detail. The results we obtain almost quantitatively agree with available or newly generated simulation data. We envisage the possibility to extend the consistent RISM formalism to generic, more realistic molecular fluids.

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