Knowledge Management System Of Institute of process engineering,CAS
| Molecular dynamics simulations of polymerisation and crystallisation at constant chemical potential | |
| Chen, Wei1,2,3; Ren, Ying1,2,4 | |
| 2020-07-23 | |
| Source Publication | MOLECULAR SIMULATION
 |
| ISSN | 0892-7022 |
| Volume | 46Issue:11Pages:823-828 |
| Abstract | 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. |
| Keyword | Molecular dynamics simulation Grand-Canonical ensemble polymerisation crystallisation |
| DOI | 10.1080/08927022.2020.1776276 |
| Language | 英语 |
| WOS Keyword | FLUIDIZED-BED REACTOR ; POLYETHYLENE |
| Funding Project | 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 Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| Funding Organization | 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 |
| WOS ID | WOS:000544910200001 |
| Publisher | TAYLOR & FRANCIS LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.ipe.ac.cn/handle/122111/41321 |
| Collection | 中国科学院过程工程研究所 |
| Corresponding Author | Ren, Ying |
| Affiliation | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, Beijing, Peoples R China 2.Univ Chinese Acad Sci, Sch Chem Engn, Beijing, Peoples R China 3.Chinese Acad Sci, Dalian Natl Lab Clean Energy, Dalian, Peoples R China 4.Chinese Acad Sci, Innovat Acad Green Mfg, Beijing, Peoples R China |
| Recommended Citation 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. |
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