ICCAS OpenIR
A polyethylene chain investigated with replica exchange molecular dynamics simulation: Equilibrium lamellar thickness and melting point, ordering and free energy
Li, Ting1,2,3; Jiang, Zhouting4,5; Yan, Dadong6; Nies, Erik1,2,5
2010-10-29
Source PublicationPOLYMER
ISSN0032-3861
Volume51Issue:23Pages:5612-5622
AbstractIn 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.
KeywordCoil-globule-folded Chain Transition Free Energy Replica Exchange Molecular Dynamics
DOI10.1016/j.polymer.2010.09.019
Indexed BySCI
Language英语
WOS IDWOS:000284029200041
PublisherELSEVIER SCI LTD
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Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/70854
Collection中国科学院化学研究所
Corresponding AuthorNies, Erik
Affiliation1.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
Recommended Citation
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.
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