Kinetic Monte Carlo Tool for Kinetic Modeling of Linear Step-Growth Polymerization: Insight into Recycling of Polyurethanes

Matthew W. Coile, Rebecca E. Harmon, Guanhua Wang, Gorugantu SriBala, Linda J. Broadbelt*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

A kinetic Monte Carlo model of polyurethane polymerization which explicitly tracks the polymer sequences is developed and shared. This model is benchmarked against theoretical and experimental polyurethane data and used to investigate the effect on oligomer distributions of unequal reactivity of the first and second isocyanate to react. The reverse reactions using thermodynamic consistency are then added to the framework, and analogous to the addition polymerization concept of ceiling temperature, equilibrium chain length distributions at various temperatures are calculated. For a mixture of three monomers AA, BB, and CC, where BB and CC do not react with one another, are present in stoichiometric proportions, and have different enthalpies of reaction with AA, an odd-even effect emerges. Odd length chains are more likely than even length chains for temperatures at which BB and CC have significantly different equilibrium conversions. The concept of ceiling temperature that is typically cited for addition polymers is extended here to provide a measure of conditions under which depolymerization for recycling is favored.

Original languageEnglish (US)
JournalMacromolecular Theory and Simulations
DOIs
StateAccepted/In press - 2021

Keywords

  • ceiling temperature
  • condensation polymerization
  • kinetic modeling
  • kinetic Monte Carlo
  • pathways-level model
  • polyaddition
  • polyurethanes
  • step growth polymerization

ASJC Scopus subject areas

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

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