Towards larger spatiotemporal scales in polymer simulations
文献类型：期刊论文
| 作者 | Li YC ; Wang YL ; Li ZW ; Liu H ; Lu ZY |
| 刊名 | chinese science bulletin
 |
| 出版日期 | 2013 |
| 卷号 | 58期号:30页码:3595-3599 |
| 关键词 | DISSIPATIVE PARTICLE DYNAMICS SURFACE-INITIATED POLYMERIZATION SELF-ASSEMBLY STRUCTURES DISK-LIKE PARTICLES MESOSCOPIC SIMULATIONS MULTIBLOCK COPOLYMER IMPLEMENTATION DENSITY RANGE MODEL |
| ISSN号 | 1001-6538 |
| 通讯作者 | lu zy |
| 中文摘要 | 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. |
| 收录类别 | SCI收录期刊论文 |
| 语种 | 英语 |
| WOS记录号 | WOS:000325126500001 |
| 公开日期 | 2014-04-15 |
| 源URL | [http://ir.ciac.jl.cn/handle/322003/49573]  |
| 专题 | 长春应用化学研究所_长春应用化学研究所知识产出_期刊论文 |
| 推荐引用方式 GB/T 7714 | Li YC,Wang YL,Li ZW,et al. Towards larger spatiotemporal scales in polymer simulations[J]. chinese science bulletin,2013,58(30):3595-3599. |
| APA | Li YC,Wang YL,Li ZW,Liu H,&Lu ZY.(2013).Towards larger spatiotemporal scales in polymer simulations.chinese science bulletin,58(30),3595-3599. |
| MLA | Li YC,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：长春应用化学研究所
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