Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 154, Issue 8, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/5.0037630
Keywords
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Funding
- Universidad Autonoma de Manizales [410-055]
- CONACyT [237425, 287067]
- Marcos Moshinsky Foundation
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This work introduces a new parameterization for SAFT-VR coupled with discrete potential theory to represent thermodynamic properties of various fluids. By discretizing Lennard-Jones and Yukawa potentials, vapor-liquid equilibrium properties of molecular and complex liquids are examined. The results are validated through Monte Carlo simulations and theoretical calculations based on the Ornstein-Zernike approximation.
In this work, a new parameterization for the Statistical Association Fluid Theory for potentials of Variable Range (SAFT-VR) is coupled to the discrete potential theory to represent the thermodynamic properties of several fluids, ranging from molecular liquids to colloidal-like dispersions. In this way, this version of the SAFT-VR approach can be straightforwardly applied to any kind of either simple or complex fluid. In particular, two interaction potentials, namely, the Lennard-Jones and the hard-core attractive Yukawa potentials, are discretized to study the vapor-liquid equilibrium properties of both molecular and complex liquids, respectively. Our results are assessed with Monte Carlo computer simulations and available and accurate theoretical results based on the self-consistent Ornstein-Zernike approximation.
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