Monte Carlo simulation and theoretical calculation of the thermodynamic properties of binary hard-core Lennard-Jones fluid mixtures

ABSTRACT

The thermodynamic properties of binary hard-core Lennard-Jones fluid mixtures have been obtained by Monte Carlo simulation for different compositions, maximum well depths, hard-core diameter ratios and temperatures. These data are used in combination with a one-fluid theory based on perturbation theory to analyse the performance of several theoretically based mixing rules proposed in the literature. Two new theoretically based density- and temperature-dependent mixing rules are proposed. The new mixing rules provide better agreement with simulations than those previously proposed, especially for very asymmetric mixtures at low temperatures.

KEYWORDS:

• Monte Carlo simulation
• perturbation theory
• hard-core Lennard-Jones fluid
• binary mixtures
• mixing rules

Disclosure statement

No potential conflict of interest was reported by the author(s).

Notes

1 See Chapter 8 of [1] and references therein for a short review on SAFT and related theories.

2 See also Chapter 5 of [1] and references therein.

3 See also Chapter 6 of [1] and references therein.