Coarse-graining models for molecular dynamics simulations of FCC metals
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Department of Mechanical Engineering, Sharif University of Technology, Tehran
Publication date: 2018-07-20
Journal of Theoretical and Applied Mechanics 2018;56(3):601–614
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 CG 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 CG models and the original all-atom model have the same physical properties. To evaluate and compare precision of these four CG 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.