Title

Equation of State for the Lennard-Jones Fluid

Document Type

Article

Publication Date

6-2016

Publication Title

Journal of Physical and Chemical Reference Data

Abstract

An empirical equation of state correlation is proposed for the Lennard-Jones model fluid. The equation in terms of the Helmholtz energy is based on a large molecular simulation data set and thermal virial coefficients. The underlying data set consists of directly simulated residual Helmholtz energy derivatives with respect to temperature and density in the canonical ensemble. Using these data introduces a new methodology for developing equations of state from molecular simulation. The correlation is valid for temperatures 0.5 < T/T-c < 7 and pressures up to p/p(c) = 500. Extensive comparisons to simulation data from the literature are made. The accuracy and extrapolation behavior are better than for existing equations of state. (C) 2016 AIP Publishing LLC for the National Institute of Standards and Technology.

Comments

This work was part of a comprehensive research program supported by the German Research Foundation (DFG). The simulations were carried out on the national supercomputer hazelhen at the High Performance Computing Center Stuttgart (HLRS) within Project No. MMHBF2.

Original Citation

Thol M, Rutkai G, Köster A, Lustig R, Span R, Vrabec J. Equation of State for the Lennard-Jones Fluid. Journal of Physical and Chemical Reference Data. 2016;45:023101.

Volume

45

Issue

2

DOI

10.1063