Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization

Handle URI:
http://hdl.handle.net/10754/583047
Title:
Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization
Authors:
Shao, Jing; Tang, Wei; Xia, Ru; Feng, Xiaoshuang; Chen, Peng; Qian, Jiasheng; Song, Changjiang
Abstract:
Based 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization 2015 Macromolecular Research
Publisher:
Springer Nature
Journal:
Macromolecular Research
Issue Date:
27-Oct-2015
DOI:
10.1007/s13233-015-3136-8
Type:
Article
ISSN:
1598-5032; 2092-7673
Additional Links:
http://link.springer.com/10.1007/s13233-015-3136-8
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorShao, Jingen
dc.contributor.authorTang, Weien
dc.contributor.authorXia, Ruen
dc.contributor.authorFeng, Xiaoshuangen
dc.contributor.authorChen, Pengen
dc.contributor.authorQian, Jiashengen
dc.contributor.authorSong, Changjiangen
dc.date.accessioned2015-12-01T13:26:54Zen
dc.date.available2015-12-01T13:26:54Zen
dc.date.issued2015-10-27en
dc.identifier.citationMonte Carlo simulation on kinetics of batch and semi-batch free radical polymerization 2015 Macromolecular Researchen
dc.identifier.issn1598-5032en
dc.identifier.issn2092-7673en
dc.identifier.doi10.1007/s13233-015-3136-8en
dc.identifier.urihttp://hdl.handle.net/10754/583047en
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.en
dc.language.isoenen
dc.publisherSpringer Natureen
dc.relation.urlhttp://link.springer.com/10.1007/s13233-015-3136-8en
dc.rightsThe final publication is available at Springer via http://dx.doi.org/10.1007/s13233-015-3136-8en
dc.subjectMonte Carlo simulationen
dc.subjectfree radical polymerizationen
dc.subjectsemi-batchen
dc.subjectkineticsen
dc.titleMonte Carlo simulation on kinetics of batch and semi-batch free radical polymerizationen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalMacromolecular Researchen
dc.eprint.versionPost-printen
dc.contributor.institutionAnhui Province Key Laboratory of Environment-friendly Polymer Materials, School of Chemistry and Chemicalen
dc.contributor.institutionAnhui Zhongyi Rubber Belts Co, Ltd, Huaibei, 235000, P. R. Chinaen
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorFeng, Xiaoshuangen
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