Molecular dynamics simulations of polymerisation and crystallisation at constant chemical potential
文献类型：期刊论文
| 作者 | Chen, Wei2,3,4; Ren, Ying1,3,4 |
| 刊名 | MOLECULAR SIMULATION
 |
| 出版日期 | 2020-07-23 |
| 卷号 | 46期号:11页码:823-828 |
| 关键词 | Molecular dynamics simulation Grand-Canonical ensemble polymerisation crystallisation |
| ISSN号 | 0892-7022 |
| DOI | 10.1080/08927022.2020.1776276 |
| 英文摘要 | To investigate the complex process of polymer crystallisation during polymerisation, we develop a molecular dynamics (MD) simulation method with dynamic insertion and removal of comonomers in the simulation box. This method is based on Constant Chemical Potential Molecular Dynamics (C mu MD) method [J Chem Phys. 2015; 142: 144113], but there is no need to store large amounts of molecules in the reservoir, thus this new method is effective for complex molecular systems. With the validation of this method through MD simulations of polymerisation and crystallisation of polymeric molecules at different temperatures, this new simulation scheme demonstrates great potential in the studies of complex chain-like systems with chemical reactions. |
| WOS关键词 | FLUIDIZED-BED REACTOR ; POLYETHYLENE |
| 资助项目 | National Natural Science Foundation of China on the Mesoscience Program[91834303] ; Science Fund for Creative Research Groups of the National Natural Science Foundation of China[21821005] ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences[IAGM-20192019-A13] ; National Natural Science Foundation of China[21973097] |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000544910200001 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 资助机构 | National Natural Science Foundation of China on the Mesoscience Program ; Science Fund for Creative Research Groups of the National Natural Science Foundation of China ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences ; National Natural Science Foundation of China |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/41320]  |
| 专题 | 中国科学院过程工程研究所 |
| 通讯作者 | Ren, Ying |
| 作者单位 | 1.Chinese Acad Sci, Innovat Acad Green Mfg, Beijing, Peoples R China 2.Chinese Acad Sci, Dalian Natl Lab Clean Energy, Dalian, Peoples R China 3.Univ Chinese Acad Sci, Sch Chem Engn, Beijing, Peoples R China 4.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, Wei,Ren, Ying. Molecular dynamics simulations of polymerisation and crystallisation at constant chemical potential[J]. MOLECULAR SIMULATION,2020,46(11):823-828. |
| APA | Chen, Wei,&Ren, Ying.(2020).Molecular dynamics simulations of polymerisation and crystallisation at constant chemical potential.MOLECULAR SIMULATION,46(11),823-828. |
| MLA | Chen, Wei,et al."Molecular dynamics simulations of polymerisation and crystallisation at constant chemical potential".MOLECULAR SIMULATION 46.11(2020):823-828. |
入库方式： OAI收割
来源：过程工程研究所
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