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Polymers (Basel). 2020 Feb 8;12(2). pii: E382. doi: 10.3390/polym12020382.

Performance of Coarse Graining in Estimating Polymer Properties: Comparison with the Atomistic Model.

Author information

1
Department of Mechanical Engineering, Kindai University, 3-4-1 Kowakae, Higashiosaka, Osaka 577-8522, Japan.
2
Research Center for Computational Design of Advanced Functional Materials, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan.
3
Department of Mechanical Engineering, Keio University, 3-14-1 Hiyoshi, Yokohama, Kanagawa 223-8522, Japanl arai@mech.keio.ac.jp.

Abstract

Combining atomistic and coarse-grained (CG) models is a promising approach for quantitative prediction of polymer properties. However, the gaps between the length and time scales of atomistic and CG models still need to be bridged. Here, the scale gaps of the atomistic model of polyethylene melts, the bead-spring Kremer-Grest model, and dissipative particle dynamics with the slip-spring model were investigated. A single set of spatial and temporal scaling factors was determined between the atomistic model and each CG model. The results of the CG models were rescaled using the set of scaling factors and compared with those of the atomistic model. For each polymer property, a threshold value indicating the onset of static or dynamic universality of polymers was obtained. The scaling factors also revealed the computational efficiency of each CG model with respect to the atomistic model. The performance of the CG models of polymers was systematically evaluated in terms of both the accuracy and computational efficiency.

KEYWORDS:

atomistic model; coarse-grained model; molecular dynamics; polymer physics

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