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

TL;DR

This paper develops a thermodynamically consistent RISM theory for tangent diatomic fluids, achieving near-quantitative agreement with simulations and proposing extensions to more complex molecular fluids.

Contribution

It introduces a thermodynamically consistent RISM framework for tangent diatomic fluids, enhancing accuracy and potential applicability to realistic molecular systems.

Findings

Results closely match simulation data.

The theory enforces internal thermodynamic consistency.

Potential for extension to complex molecular fluids.

Abstract

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.