A polyethylene chain investigated with replica exchange molecular dynamics simulation: Equilibrium lamellar thickness and melting point, ordering and free energy
文献类型：期刊论文
| 作者 | Li, Ting1,2,3; Jiang, Zhouting4,5; Yan, Dadong6; Nies, Erik1,2,5 |
| 刊名 | POLYMER
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000284029200041 |
| 出版者 | ELSEVIER SCI LTD |
| 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. |
入库方式： OAI收割
来源：化学研究所
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