Dynamic Monte Carlo Simulation of Batch Free-radical Linear and Non-linear Copolymerization Systems
Systematic methods and tools for managing the complexity
Process Simulation & Optimization - II (T4-9b)
Keywords: modeling, stochastic simulation, numerical methods, molecular weight distribution (MWD), polymerization
A Monte Carlo (MC) algorithm is developed to calculate the distributed molecular properties in batch free-radical polymerization reactors, in terms of a comprehensive kinetic mechanism. The various diffusional effects, appearing during polymerization (i.e., gel effect, glass effect), are also included in the kinetic model. The method is first applied to linear (polymethyl methacrylate, PMMA) and branched (polyvinyl acetate, PVAc) polymerization systems. Subsequently, the method is extended to free-radical batch co-polymerizations (e.g., styrene-methyl methacrylate (Sty-MMA)). Simulations are carried out, under different reactor conditions, to calculate the monomer conversion, the leading moments of the “live” and “dead” polymer chain distributions as well as the distributed molecular polymer properties (i.e., molecular weight distribution, MWD, long chain branching distribution, LCBD, copolymer composition distribution, CCD, etc.). The accuracy of the proposed method is tested via a direct comparison of theoretical predictions with available experimental data. Furthermore, a number of comparisons are made with simulation results obtained from the solution of the governing population balance model, using the fixed pivot technique, (FPT). It is clearly shown that the proposed dynamic MC algorithm is very efficient in simulating batch free-radical homo-polymerization and co-polymerization processes up to very high conversions.
Presented Tuesday 18, 09:25 to 09:45, in session Process Simulation & Optimization - II (T4-9b).
