Thermodynamics of a long-range triangle-well fluid

Abstract

The long-range triangle-well fluid has been studied using three different approaches: firstly, by an analytical equation of state obtained by a perturbation theory, secondly via a self-consistent integral equation theory, the so-called self-consistent Ornstein–Zernike approach (SCOZA) which is presently one of the most accurate liquid-state theories, and finally by Monte Carlo simulations. We present vapour–liquid phase diagrams and thermodynamic properties such as the internal energy and the pressure as a function of the density at different temperatures and for several values of the potential range. We assess the accuracy of the theoretical approaches by comparison with Monte Carlo simulations: the SCOZA method accurately predicts the thermodynamics of these systems and the first-order perturbation theory reproduces the overall thermodynamic behaviour for ranges greater than two molecular diameters except that it overestimates the critical point. The simplicity of the equation of state and the fact that it is analytical in the potential range makes it a good candidate to be used for calculating other thermodynamic properties and as an ingredient in more complex theoretical approaches.

Keywords:

• thermodynamics
• liquids
• SCF

Acknowledgements

FFBC and LAGL thank CONACyT, IPN, ECOES and Santander bank. ESP gratefully acknowledges support from Hochschuljubiläumsstiftung der Stadt Wien under project number 1757/2007. ALB acknowledges support from PROMEP (SEP, México) and Conacyt (México) project 61418. FFBC thanks J. M. Hallen-López and J. S. Mesa-Espinoza for financial partial schlorship.