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Title: Extension of the BMCSL equation of state for hard spheres to the metastable disordered region: Application to the SAFT approach

A simple modification of the Boublík-Mansoori-Carnahan-Starling-Leland equation of state is proposed for an application to the metastable disordered region. The new model has a positive pole at the jamming limit and can accurately describe the molecular simulation data of pure hard in the stable fluid region and along the metastable branch. The new model has also been applied to binary mixtures hard spheres, and an excellent description of the fluid and metastable branches can be obtained by adjusting the jamming packing fraction. The new model for hard sphere mixtures can be used as the repulsive term of equations of state for real fluids. In this case, the modified equations of state give very similar predictions of thermodynamic properties as the original models, and one can remove the multiple liquid density roots observed for some versions of the Statistical Associating Fluid Theory (SAFT) at low temperature without any modification of the dispersion term.
Authors:
 [1]
  1. Unité de Chimie et Procédés, ENSTA-ParisTech, Université Paris-Saclay, 828 Boulevard des Maréchaux, 91762 Palaiseau cedex (France)
Publication Date:
OSTI Identifier:
22493465
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 4; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BINARY MIXTURES; COMPUTERIZED SIMULATION; DENSITY; EQUATIONS OF STATE; LIQUIDS; METASTABLE STATES; MODIFICATIONS; MOLECULAR DYNAMICS METHOD; STOWING; THERMODYNAMIC PROPERTIES