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

• DOI: 10.1002/mats.202100058
• Publication Date: 2021-10-08T21:47:53Z
• Authors: Matthew W. Coile; Rebecca E. Harmon; Guanhua Wang; Gorugantu SriBala; Linda J. Broadbelt
• Keywords: Depolymerization; Oligomer; Kinetic Monte Carlo; Bulk polymerization; Step-growth polymerization; Isocyanate

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