COARSE-GRAINING MODELS FOR MOLECULAR DYNAMICS SIMULATIONS OF FCC METALS
P Delafrouz and HN Pishkenari, JOURNAL OF THEORETICAL AND APPLIED MECHANICS, 56, 601-614 (2018).
In this paper, four coarse-graining (CG) models are proposed to accelerate molecular dynamics simulations of FCC metals. To this aim, at first, a proper map between beads of the CC models and atoms of the all- atom (AA) system is assigned, afterwards mass of the beads and the parameters of the CG models are determined in a manner that the CC models and the original all-atom model have the same physical properties. To evaluate and compare precision of these four CC models, different static and dynamic simulations are conducted. The results show that these CG models are at least 4 times faster than the AA model, while their errors are less than 1 percent.
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