Predicting the artificial dynamical acceleration of binary hydrocarbon mixtures upon coarse-graining with roughness volumes and simple averaging rules

Coarse-grained (CG) molecular models greatly reduce the computational cost of simulations allowing for longer and larger simulations, but come with an artificially increased acceleration of the dynamics when compared to the parent atomistic (AA) simulation. This impedes their use for the quantitativ...

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Veröffentlicht in:	The Journal of chemical physics 2024-05, Vol.160 (17)
Hauptverfasser:	Meinel, Melissa K., Müller-Plathe, Florian
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic properties Binary mixtures Computational efficiency Diffusion coefficient Granulation Hydrocarbons Mathematical models Roughness Self diffusion Simulation
Online-Zugang:	Volltext
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