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....
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
American Institute of Physics Inc.
2022
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| Subjects: | |
| Online Access: | View Fulltext in Publisher |