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Molecular Simulation Volume 46, 2020 - Issue 2
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Square-well mixtures revisited: computer simulation, mixing rules and one-fluid theory

B. P. AkhouriDepartment of Physics, Birsa College, Khunti, India
&
J. R. SolanaDepartment of Applied Physics, University of Cantabria, Santander, SpainCorrespondence[email protected]
Pages 102-110 | Received 28 May 2019, Accepted 19 Sep 2019, Published online: 16 Oct 2019
 
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ABSTRACT

Extensive Monte Carlo simulations have been performed to obtain the thermodynamic properties of binary square-well mixtures for different compositions, well depths, hard-core diameter ratios and temperatures. They are used in combination with a one-fluid theory based on perturbation theory to analyse the performance of several mixing rules proposed in the literature. A new density- and temperature-dependent mixing rule is proposed. The new mixing rule provides better agreement with simulations than those previously proposed, especially for very asymmetric mixtures.

Disclosure statement

No potential conflict of interest was reported by the authors.

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