Journal of Theoretical
and Applied Mechanics

56, 3, pp. 601-614, Warsaw 2018
DOI: 10.15632/jtam-pl.56.3.601

Coarse-graining models for molecular dynamics simulations of FCC metals

Pourya Delafrouz, Hossein Nejat Pishkenari
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.
Keywords: accelerated molecular dynamics, coarse-grain models, FCC metals, EAM potential


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