On the modeling of number and weight average molecular weight of polymers

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

The modeling of the molecular weight distribution of polymers is critical in polymerization modeling. Moment-based models and kinetic Monte Carlo are two methods used to calculate the number and weight average molecular weight during simulation of polymerization. While these two methods are commonly considered to yield equivalent results in the molecular weight distribution, we show that there can be significant differences between these two methods when copolymerization of multiple monomers is modeled. In particular, clear differences in results exist for low molecular weight polymers where the molar mass of one monomer is two or more times greater than the others. Detailed analysis is provided for the cause of the difference, and we demonstrate the importance of tracking the exact number of each type of monomer in every polymer chain when calculating the moments of molecular weight.

Original languageEnglish (US)
Pages (from-to)906-913
Number of pages8
JournalChemical Engineering Journal
Volume327
DOIs
StatePublished - Jan 1 2017

Keywords

  • Explicit sequence
  • Kinetic Monte Carlo
  • Moment-based methods
  • Weight average molecular weight

ASJC Scopus subject areas

  • Chemistry(all)
  • Environmental Chemistry
  • Chemical Engineering(all)
  • Industrial and Manufacturing Engineering

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