SAFT-c force field for the simulation of molecular fluids 9: Coarse-grained models for polyaromatic hydrocarbons describing thermodynamic, interfacial, structural, and transport properties

Coarse-grained models of polyaromatic hydrocarbons parametrized by employing the SAFT-c 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-c Mie force field models are shown to deliver quantitatively accurate predictions while promising significant speedups in the computational cost of performing molecular dynamics simulations. CO 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/).

Automated summary

Coarse-grained models of polyaromatic hydrocarbons parametrized by the SAFT-c Mie approach are evaluated for their ability to predict liquid properties and structural behavior. The models show quantitative accuracy and offer significant computational speedups compared to all-atom models.