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dc.contributor.authorShao, Jing
dc.contributor.authorTang, Wei
dc.contributor.authorXia, Ru
dc.contributor.authorFeng, Xiaoshuang
dc.contributor.authorChen, Peng
dc.contributor.authorQian, Jiasheng
dc.contributor.authorSong, Changjiang
dc.date.accessioned2015-12-01T13:26:54Z
dc.date.available2015-12-01T13:26:54Z
dc.date.issued2015-10-27
dc.identifier.citationMonte Carlo simulation on kinetics of batch and semi-batch free radical polymerization 2015 Macromolecular Research
dc.identifier.issn1598-5032
dc.identifier.issn2092-7673
dc.identifier.doi10.1007/s13233-015-3136-8
dc.identifier.urihttp://hdl.handle.net/10754/583047
dc.description.abstractBased on Monte Carlo simulation technology, we proposed a hybrid routine which combines reaction mechanism together with coarse-grained molecular simulation to study the kinetics of free radical polymerization. By comparing with previous experimental and simulation studies, we showed the capability of our Monte Carlo scheme on representing polymerization kinetics in batch and semi-batch processes. Various kinetics information, such as instant monomer conversion, molecular weight, and polydispersity etc. are readily calculated from Monte Carlo simulation. The kinetic constants such as polymerization rate k p is determined in the simulation without of “steady-state” hypothesis. We explored the mechanism for the variation of polymerization kinetics those observed in previous studies, as well as polymerization-induced phase separation. Our Monte Carlo simulation scheme is versatile on studying polymerization kinetics in batch and semi-batch processes.
dc.language.isoen
dc.publisherSpringer Nature
dc.relation.urlhttp://link.springer.com/10.1007/s13233-015-3136-8
dc.rightsThe final publication is available at Springer via http://dx.doi.org/10.1007/s13233-015-3136-8
dc.subjectMonte Carlo simulation
dc.subjectfree radical polymerization
dc.subjectsemi-batch
dc.subjectkinetics
dc.titleMonte Carlo simulation on kinetics of batch and semi-batch free radical polymerization
dc.typeArticle
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalMacromolecular Research
dc.eprint.versionPost-print
dc.contributor.institutionAnhui Province Key Laboratory of Environment-friendly Polymer Materials, School of Chemistry and Chemical
dc.contributor.institutionAnhui Zhongyi Rubber Belts Co, Ltd, Huaibei, 235000, P. R. China
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personFeng, Xiaoshuang
refterms.dateFOA2016-10-27T00:00:00Z
dc.date.published-online2015-10-27
dc.date.published-print2015-11


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