Linking models of polymerization and dynamics to predict branched polymer structure and flow

D.J. Read, D. Auhl, C. Das, C.F.J. Den Doelder, M. Kapnistos, I. Vittorias, T.C.B. McLeish

Research output: Contribution to journalArticleAcademicpeer-review

116 Citations (Scopus)

Abstract

We present a predictive scheme connecting the topological structure of highly branched entangled polymers, with industrial-level complexity, to the emergent viscoelasticity of the polymer melt. The scheme is able to calculate the linear and nonlinear viscoelasticity of a stochastically branched "high-pressure free radical" polymer melt as a function of the chemical kinetics of its formation. The method combines numerical simulation of polymerization with the tube/entanglement physics of polymer dynamics extended to fully nonlinear response. We compare calculations for a series of low-density polyethylenes with experiments on structural and viscoelastic properties. The method provides a window onto the molecular processes responsible for the optimized rheology of these melts, connecting fundamental science to process in complex flow, and opens up the in silico design of new materials.

Original languageEnglish
Pages (from-to)1871-1874
Number of pages4
JournalScience
Volume333
Issue number6051
DOIs
Publication statusPublished - 30 Sep 2011
Externally publishedYes

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