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Simulation of semi-crystalline polyethylene: Effect of short-chain branching on tie chains and trapped entanglements
KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.ORCID iD: 0000-0001-8153-2778
KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology. Columbia University, United States.
KTH, School of Chemical Science and Engineering (CHE), Fibre and Polymer Technology.
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2015 (English)In: Polymer, ISSN 0032-3861, E-ISSN 1873-2291, Vol. 72, 177-184 p.Article in journal (Refereed) Published
Abstract [en]

A Monte-Carlo simulation method for assessing the tie chain and trapped entanglement concentration in linear polyethylene was extended to enable the simulation of explicitly branched polyethylene. A subroutine was added to the model making possible the incorporation of different branch lengths and distributions. In addition, the microstructure of branched polyethylene was considered to be made of lamellar stacks of different thicknesses, acknowledging the segregation phenomenon during crystallization. Also, based on complete exclusion of bulky branches from the crystal lattice, a 'pull-out' mechanism was developed for the relaxation of branched parts of polyethylene chains in the vicinity of the crystal layer. Simulations of two series of real polyethylene samples showed the effect of short-chain branching on the concentrations of tie chains and trapped entanglements. Introducing a few branches to an unbranched polyethylene increased the concentration of inter-lamellar connections significantly. This effect decayed if the number of branches was further increased. The tracking of the position of all the carbon atoms during the crystallization process was implemented in the model, making the average square end-to-end distance < r(2) > of polyethylene chains calculable. Simulation of chains with the same molar mass but with different branch contents showed a reduction in the average end-to-end distance with increased branching. The use of real molar mass distribution data was also added to the model features.

Place, publisher, year, edition, pages
2015. Vol. 72, 177-184 p.
Keyword [en]
Polyethylene, Branches, Segregation, Tie chains, Trapped entanglements, Radius of gyration, Simulation
National Category
Polymer Technologies
URN: urn:nbn:se:kth:diva-173260DOI: 10.1016/j.polymer.2015.07.008ISI: 000359649300021ScopusID: 2-s2.0-84937797000OAI: diva2:853240

QC 20150911

Available from: 2015-09-11 Created: 2015-09-09 Last updated: 2015-09-11Bibliographically approved

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Moyassari, AliMostafavi, HakhamaneshHedenqvist, Mikael S.Gedde, Ulf W.Nilsson, Fritjof
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