Towards larger spatiotemporal scales in polymer simulations
文献类型：期刊论文
| 作者 | Li YanChun1; Wang YongLei1; Li ZhanWei2; Liu Hong1; Lu ZhongYuan1 |
| 刊名 | CHINESE SCIENCE BULLETIN
 |
| 出版日期 | 2013-10-01 |
| 卷号 | 58期号:30页码:3595-3599 |
| 关键词 | Molecular Dynamics Simulation Spatiotemporal Scale Polymer Simulation |
| ISSN号 | 1001-6538 |
| DOI | 10.1007/s11434-013-5981-1 |
| 英文摘要 | Molecular dynamics simulations are useful tools to unveil molecular mechanisms of polymer phase separation, self-assembly, adsorption, and so on. Due to large molecular size and slow relaxation of the polymer chains, a great amount of issues related to large-distance chain displacement cannot be tackled easily with conventional molecular dynamic simulations. Systematic coarse-graining and enhanced sampling methods are two types of improvements that can boost spatiotemporal scales in polymer simulations. We present two typical ways to obtain the coarse-graining potential either by fitting to correct liquid structures or by fitting to available thermodynamic properties of polymer systems. The newly proposed anisotropic coarse-grained particle model can be used to describe aggregation and assembly of polymeric building blocks from disk-like micelles to Janus particles. We also present a stochastic polymerization model combined with coarse-grained simulations to investigate the problems strongly influenced by the coupling of polymerization and excluded volume effects. Finally, a facile implementation of integrated tempering sampling method is illustrated to be very efficient on bypassing local energy minima and having access to true equilibrium polymer structures. |
| 语种 | 英语 |
| WOS记录号 | WOS:000325126500001 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/46269]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Lu ZhongYuan |
| 作者单位 | 1.Jilin Univ, Inst Theoret Chem, State Key Lab Theoret & Computat Chem, Changchun 130021, Peoples R China 2.Chinese Acad Sci, Inst Appl Chem, State Key Lab Polymer Phys & Chem, Changchun 130022, Peoples R China |
| 推荐引用方式 GB/T 7714 | Li YanChun,Wang YongLei,Li ZhanWei,et al. Towards larger spatiotemporal scales in polymer simulations[J]. CHINESE SCIENCE BULLETIN,2013,58(30):3595-3599. |
| APA | Li YanChun,Wang YongLei,Li ZhanWei,Liu Hong,&Lu ZhongYuan.(2013).Towards larger spatiotemporal scales in polymer simulations.CHINESE SCIENCE BULLETIN,58(30),3595-3599. |
| MLA | Li YanChun,et al."Towards larger spatiotemporal scales in polymer simulations".CHINESE SCIENCE BULLETIN 58.30(2013):3595-3599. |
入库方式： OAI收割
来源：化学研究所
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