Developing coarse-grained potentials for the prediction of multi-properties of trans-1,4-polybutadiene melt

	Developing coarse-grained potentials for the prediction of multi-properties of trans-1,4-polybutadiene melt
	Gao, Peiyuan 1,2; Guo, Hongxia 1
刊名	POLYMER
	2015-07-09
卷号	69 页码:25-38
关键词	Coarse-grained model Molecular dynamics Polybutadiene
英文摘要	In this paper, we combined structure-based and thermodynamic quantities-based coarse-graining (CG) approaches and adopted the bulk density, local conformational distributions and radial distribution function of the underlying atomistic model system as the target properties to derive the CG force field (FF) for the polymer system of trans-1,4-polybutadiene. The resultant CG FF exhibits good observable representability. In addition to the overall chain size, the extracted bulk modulus, isothermal compressibility, storage and loss moduli from CG model systems are of the same level of magnitude as the atomistic results, suggesting that this hybrid CG approach improves the reproduction capability of the CG model on mechanical property, pressure-dependent density fluctuations, and viscoelasticity. Upon the introduction of a standard dissipative particle dynamics (DPD) thermostat to remedy the removed degrees of freedom and reduced friction during CG, the CG model can completely mimic the dynamics of the atomistic model. Furthermore, we found that the standard DPD thermostat approach is applicable to the steady shear flow simulation at low and moderate rates and the relevant dissipative factor derived by matching diffusion coefficients can only quantitatively reproduce the shear viscosity at low shear rates. Overall, these findings demonstrate the ability of combined CG methods in optimizing CG FF to reproduce multi-properties of polymers. (C) 2015 Elsevier Ltd. All rights reserved.
收录类别	SCI
语种	英语
公开日期	2015-10-27
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/27862]
专题	化学研究所_高分子物理与化学实验室
作者单位	1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Polymer Phys & Chem, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Gao, Peiyuan,Guo, Hongxia. Developing coarse-grained potentials for the prediction of multi-properties of trans-1,4-polybutadiene melt[J]. POLYMER,2015,69:25-38.
APA	Gao, Peiyuan,&Guo, Hongxia.(2015).Developing coarse-grained potentials for the prediction of multi-properties of trans-1,4-polybutadiene melt.POLYMER,69,25-38.
MLA	Gao, Peiyuan,et al."Developing coarse-grained potentials for the prediction of multi-properties of trans-1,4-polybutadiene melt".POLYMER 69(2015):25-38.