Design of Copolymers Based on Sequence Distribution for a Targeted Molecular Weight and Conversion

Venkat Reddy Regatte, Hanyu Gao, Ivan A. Konstantinov, Steven G. Arturo, Linda J. Broadbelt*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

20 Scopus citations

Abstract

It is challenging to track explicit copolymer sequences and related measures using continuum kinetic models. We developed a generalized framework based on kinetic Monte Carlo (KMC) to model free radical polymerization of any number of monomers to obtain the explicit sequence and its distribution. The KMC framework was applied to copolymerization of butyl acrylate/methyl methacrylate (BA/MMA) and methyl acrylate/methyl methacrylate (MA/MMA), and the simulation output was compared with experimental results. Sequence characteristics that were not accessible via experiments were then predicted. Explicit monomer sequence information was used to construct operating diagrams to design a representative copolymer recipe with a specific sequence target as a function of molecular weight and monomer conversion.

Original languageEnglish (US)
Pages (from-to)564-574
Number of pages11
JournalMacromolecular Theory and Simulations
Volume23
Issue number9
DOIs
StatePublished - Nov 1 2014

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

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