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

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

doi:10.1002/mats.202100058

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

Journal Article · Thu Oct 07 00:00:00 EDT 2021 · Macromolecular Theory and Simulations

DOI:https://doi.org/10.1002/mats.202100058· OSTI ID:1976358

Coile, Matthew W. ^[1]; Harmon, Rebecca E. ^[2]; Wang, Guanhua ^[3]; SriBala, Gorugantu ^[3]; ^[2]

Northwestern University, Evanston, IL (United States); OSTI
Northwestern University, Evanston, IL (United States); University of Amsterdam (Netherlands). Van't Hoff Inst. for Molecular Sciences (HIMS)
Northwestern University, Evanston, IL (United States)

A kinetic Monte Carlo model of polyurethane polymerization which explicitly tracks the polymer sequences is developed and shared. Here 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.

View Accepted Manuscript (DOE)

Research Organization:: Northwestern University, Evanston, IL (United States); National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE); Ryan Fellowship; Northwestern University; National Science Foundation (NSF)

Grant/Contract Number:: EE0008928; AC36-08GO28308

OSTI ID:: 1976358

Alternate ID(s):: OSTI ID: 1826841
OSTI ID: 2370060

Journal Information:: Macromolecular Theory and Simulations, Journal Name: Macromolecular Theory and Simulations Journal Issue: 2 Vol. 31; ISSN 1022-1344

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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

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