The inverse algorithm of imitation of radical polymerization by the Monte-Carlo method

A software simulation algorithm of radical polymerization by the Monte Carlo method was designed and implemented. This research aims to develop software for modeling chemical-initiated and thermal-chemical-initiated radical polymerization using the Monte Carlo method with allowance for the Hui–Hamielec gel effect model.
The developed software allows with acceptable cost of computer time to simulate the process of classical radical polymerization based on the gel effect. Created program allows calculating the conversion of monomer, change in the molecular weight and molecular weight distribution, monitoring the concentration of intermediates, etc. The advantage of the modeling algorithm is the ease of the calculating units’ inclusion to simulate other reactions, which is extremely important because of the high interest to the non-classical radical polymerization processes (pseudoliving). This program was tested on the asymptotic examples and modeling of polymerization of methyl methacrylate and styrene in a mass. Correctness of the algorithm and software is proved in the simulation of the chemical and thermal initiation, chain propagation, chain transfer to monomer, disproportion and recombination of macro radicals taking into account the gel effect in comparison with the experimental and literature data.