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Molecular dynamics simulations of polymerisation and crystallisation at constant chemical potential
Chen, Wei1,2,3; Ren, Ying1,2,4
2020-07-23
Source PublicationMOLECULAR SIMULATION
ISSN0892-7022
Volume46Issue:11Pages:823-828
AbstractTo 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.
KeywordMolecular dynamics simulation Grand-Canonical ensemble polymerisation crystallisation
DOI10.1080/08927022.2020.1776276
Language英语
WOS KeywordFLUIDIZED-BED REACTOR ; POLYETHYLENE
Funding ProjectNational 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 AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational 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 IDWOS:000544910200001
PublisherTAYLOR & FRANCIS LTD
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Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/41321
Collection中国科学院过程工程研究所
Corresponding AuthorRen, Ying
Affiliation1.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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