A polyethylene chain investigated with replica exchange molecular dynamics simulation: Equilibrium lamellar thickness and melting point, ordering and free energy

doi:10.1016/j.polymer.2010.09.019

CORC > 化学研究所 > 中国科学院化学研究所

	A polyethylene chain investigated with replica exchange molecular dynamics simulation: Equilibrium lamellar thickness and melting point, ordering and free energy
	Li, Ting 1,2,3; Jiang, Zhouting 4,5; Yan, Dadong 6; Nies, Erik 1,2,5
刊名	POLYMER
	2010-10-29
卷号	51 期号:23 页码:5612-5622
关键词	Coil-globule-folded Chain Transition Free Energy Replica Exchange Molecular Dynamics
ISSN号	0032-3861
DOI	10.1016/j.polymer.2010.09.019
英文摘要	In the present work, a polyethylene chain with N = 200 CH2 units was simulated using replica exchange molecular dynamics (REMD). Simulations were performed in a broad temperature range and for intrachain interactions varying from the fully interacting to the ideal spring chain.
语种	英语
出版者	ELSEVIER SCI LTD
WOS记录号	WOS:000284029200041
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/70853]
专题	中国科学院化学研究所
通讯作者	Nies, Erik
作者单位	1.Katholieke Univ Leuven, Polymer Res Div, Dept Chem, B-3001 Heverlee, Belgium 2.Katholieke Univ Leuven, Leuven Math Modeling & Computat Sci Ctr LMCC, B-3001 Heverlee, Belgium 3.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Polymer Phys & Chem, Beijing 100080, Peoples R China 4.China Jiliang Univ, Dept Appl Phys, Hangzhou 310018, Peoples R China 5.Eindhoven Univ Technol, Lab Polymer Technol, NL-5600 MB Eindhoven, Netherlands 6.Beijing Normal Univ, Dept Phys, Beijing 100875, Peoples R China
推荐引用方式 GB/T 7714	Li, Ting,Jiang, Zhouting,Yan, Dadong,et al. A polyethylene chain investigated with replica exchange molecular dynamics simulation: Equilibrium lamellar thickness and melting point, ordering and free energy[J]. POLYMER,2010,51(23):5612-5622.
APA	Li, Ting,Jiang, Zhouting,Yan, Dadong,&Nies, Erik.(2010).A polyethylene chain investigated with replica exchange molecular dynamics simulation: Equilibrium lamellar thickness and melting point, ordering and free energy.POLYMER,51(23),5612-5622.
MLA	Li, Ting,et al."A polyethylene chain investigated with replica exchange molecular dynamics simulation: Equilibrium lamellar thickness and melting point, ordering and free energy".POLYMER 51.23(2010):5612-5622.