Acceleration of kinetic monte carlo simulations of free radical copolymerization: A hybrid approach with scaling

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Scopus citations

Abstract

Kinetic Monte Carlo (KMC) has been widely used in the simulation of polymeric reactions. The power of KMC is highlighted by its ability to keep track of the length and sequence of every radical or polymer chain, while it is computationally more expensive than deterministic kinetic models. This paper introduces an acceleration method that significantly reduces the computational cost of KMC simulations, while keeping the same features as the full kinetic Monte Carlo simulations. Case studies are used to demonstrate the general applicability of this method to free radical copolymerization.

Original languageEnglish (US)
Pages (from-to)4013-4021
Number of pages9
JournalAIChE Journal
Volume63
Issue number9
DOIs
StatePublished - Sep 2017

Keywords

  • free radical polymerization
  • hybrid algorithm
  • kinetic Monte Carlo
  • kinetics and catalysis
  • reaction engineering
  • scaling
  • sequence

ASJC Scopus subject areas

  • Biotechnology
  • Environmental Engineering
  • Chemical Engineering(all)

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