New, thermodynamically consistent, integral equation for simple fluids

F. J. Rogers, David A. Young

Physical review. A, General physics · 1984 · 666 citations · 14 references

Concepts

TL;DR

The paper introduces an integral equation that blends hypernetted‑chain and Percus‑Yevick approximations based on interparticle separation. Thermodynamic consistency is enforced by an adjustable parameter α in the mixing function. For simple 1/rⁿ fluids the parameter α is density‑independent and the integral equation solutions agree closely with Monte Carlo data; for the one‑component plasma α varies slowly with density yet still yields good agreement, demonstrating clear advantages over earlier thermodynamically consistent equations.

Abstract

A new integral equation in which the hypernetted-chain and Percus-Yevick approximations are "mixed" as a function of interparticle separation is described. An adjustable parameter $\ensuremath{\alpha}$ in the mixing function is used to enforce thermodynamic consistency. For simple $\frac{1}{{r}^{n}}$ potential fluids, $\ensuremath{\alpha}$ is constant for all densities, and the solutions of the integral equations are in very good agreement with Monte Carlo calculations. For the one-component plasma, $\ensuremath{\alpha}$ is a slowly varying function of density, but the agreement between calculated solutions and Monte Carlo is also good. This approach has definite advantages over previous thermodynamically consistent equations.

References

14