A Simple Monte Carlo Method for Modeling Arborescent Polymer Production in Continuous Stirred Tank Reactor

A dynamic model is developed to simulate arborescent polyisobutylene (arbPIB) production via self‐condensing vinyl copolymerization in a continuous stirred tank reactor (CSTR). A kinetic Monte Carlo algorithm is proposed that discretizes inflow and outflow separately from reaction steps. The model predicts dynamic changes in monomer and inimer (IM) concentrations, as well as M¯n, M¯w, and molecular weight distribution (MWD). The CSTR produces arbPIB with broader MWD, compared to a batch reactor using the same recipe and operation time. Predictions of M¯n and M¯w agree with a previous deterministic model. CSTR operation with high [IM] is unstable because large molecules tend to become even larger as time increases. An extended kinetic Monte Carlo method is developed to predict M¯n, M¯w, and molecular weight distribution (MWD) produced in continuous stirred tank reactor (CSTR). Simulation results for M¯n and M¯w agree with those from a previous deterministic model. When CSTR approaches steady state, many linear chains are present, while at similar operating times, a batch reactor has very fewer linear chains.