Ab initio development of generalized Lennard-Jones (Mie) force fields for predictions of thermodynamic properties in advanced molecular-based SAFT equations of state

Ab initio development of generalized Lennard-Jones (Mie) force fields for predictions of thermodynamic properties in advanced molecular-based SAFT equations of state

A methodology for obtaining molecular parameters of a modified statistical associating fluid theory for variable-range interactions of Mie form (SAFT-VR Mie) equation of state (EoS) from ab initio calculations is proposed for non-associative species that can be modeled as single spherical segments....

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Bibliographic Details
Main Authors: Haslam, A.J (Author), Jackson, G. (Author), Walker, P.J (Author), Zhao, T. (Author)
Format: Article
Language:English
Published: American Institute of Physics Inc. 2022
Subjects:
Ab initio
Ab initio calculations
Binary mixtures
Calculations
Equation-of-state
Equations of state
Forcefields
Inert gases
Lennard Jones
Molecular parameters
Prediction of thermodynamic properties
Quantum chemistry
Spherical segment
Statistical associating fluid theory
Thermodynamic properties
Variable range
Online Access:View Fulltext in Publisher

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