SAFT-Υ force field for the simulation of molecular fluids 9: Coarse-grained models for polyaromatic hydrocarbons describing thermodynamic, interfacial, structural, and transport properties
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Supporting information
Published version
Author(s)
Type
Journal Article
Abstract
Coarse-grained models of polyaromatic hydrocarbons parametrized by employing the SAFT- Mie approach are presented and assessed by comparison with experimental data and all-atom models in their ability to describe liquid densities, isothermal compressibilities, thermal expansivities, viscosities, and interfacial tensions. The structural behaviour characterized by the center of mass and angular radial distribution functions are also benchmarked. The SAFT- Mie force field models are shown to deliver quantitatively accurate predictions while promising significant speedups in the computational cost of performing molecular dynamics simulations.
Date Issued
2023-01-01
Date Acceptance
2022-11-15
Citation
Journal of Molecular Liquids, 2023, 369
ISSN
0167-7322
Publisher
Elsevier
Journal / Book Title
Journal of Molecular Liquids
Volume
369
Copyright Statement
© 2022 The Author(s). Published by Elsevier B.V.
This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/)
This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/)
License URL
Publication Status
Published
Article Number
ARTN 120827
Date Publish Online
2022-11-20