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Bulk crosslinking copolymerization: comparison of different modeling approaches

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dc.contributor.authorLazzari, Stefano
dc.contributor.authorHamzehlou, Shaghayegh
dc.contributor.authorReyes, Yuri
dc.contributor.authorLeiza, Jose Ramon
dc.contributor.authorCosta, Mário Rui
dc.contributor.authorDias, Rolando
dc.contributor.authorStorti, Giuseppe
dc.date.accessioned2014-10-23T10:48:14Z
dc.date.available2014-10-23T10:48:14Z
dc.date.issued2014
dc.description.abstractThe predictions of four different models of crosslinking copolymerization, Kinetic Monte Carlo (KMC), statistic/kinetic Flory/Tobita (FT) model, and two kinetic approaches based on population balance equations (PBE) (solved with generating functions (GF) and numerical fractionation (MRNF), respectively), were compared. The approaches underlying more restrictive assumptions but asking for less computational effort, FT and MRNF, lead to very satisfactory predictions in terms of average properties (sol and gel fractions, degrees of polymerizations, crosslinking densities). On the other hand, fully detailed models (KMC) as well as more computationally demanding numerical solutions of the detailed PBE (GF) become necessary when the chain length distributions are required.por
dc.description.sponsorshipShaghayegh Hamzehlou and Stefano Lazzari acknowledge the financial support from the Marie Curie Actions (initial training network Nanopoly PITN-GA-2009-238700)por
dc.identifier.citationLazzari, Stefano; Hamzehlou, Shaghayegh; Reyes, Yuri; Leiza, Jose Ramon; Costa, Mário Rui; Dias, Rolando; Storti, Giuseppe (2014). Bulk crosslinking copolymerization: comparison of different modeling approaches. Macromolecular Reaction Engineering. ISSN 1862-8338. 8, p.678-695.por
dc.identifier.doi10.1002/mren.201400005
dc.identifier.issn1862-8338
dc.identifier.urihttp://hdl.handle.net/10198/10978
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherWILEY-VCHpor
dc.relationMarie Curie Actions (initial training network Nanopoly PITN-GA-2009-238700)por
dc.subjectCrosslinkingpor
dc.subjectModelingpor
dc.subjectMonte Carlopor
dc.subjectPopulation balancespor
dc.subjectPolymerizationpor
dc.titleBulk crosslinking copolymerization: comparison of different modeling approachespor
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage695por
oaire.citation.startPage678por
oaire.citation.titleMacromolecular Reaction Engineeringpor
oaire.citation.volume8por
person.familyNameDias
person.givenNameRolando
person.identifier.ciencia-id8417-4D84-973B
person.identifier.orcid0000-0001-7369-382X
person.identifier.ridM-8552-2013
person.identifier.scopus-author-id7102885104
rcaap.rightsrestrictedAccesspor
rcaap.typearticlepor
relation.isAuthorOfPublicationd7109687-6adf-4268-a462-8d1a2e2c01cb
relation.isAuthorOfPublication.latestForDiscoveryd7109687-6adf-4268-a462-8d1a2e2c01cb

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