The Ornstein-Zernike (OZ) integral equation theory is a powerful approach to simple liquids due to its low computational cost and the fact that the theory is thermodynamically complete. Although the OZ equation is exact it must be coupled with an approximate closure equation, which introduces path-dependence and thermodynamic inconsistencies. In particular, pressure and free energy inconsistencies introduce severe inaccuracies and limit the usefulness of the OZ approach. Therefore, we propose a new closure approximation that simultaneously enforces both pressure and free energy consistency and test it for a single-component Lennard-Jones fluid. We present numerical results for the Helmholtz free energy, pressure, and radial distribution functions for reduced densities of $\rho^{\ast}  &lt; 1$ and temperatures of $0.75 \leq T^{\ast} \leq 2.74$. Our results are in good agreement with available Monte Carlo data.

Thermodynamic properties of a Lennard-Jones liquid from integral equation theory with enforced thermodynamic consistency

256th National Meeting (2018)

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