Monte carlo simulation of polymerization degree evolution in copolymerization of octamethylcyclotetrasiloxane with N-beta-aminoethyl-gamma-aminopropylmethyldimethyoxysilane
- 化学化工－已发表论文 
Monte Carlo method has been firstly applied to the bulk ring-opening copolymerization kinetics of octamethylcyclotetrasiloxane (D-4) with N-beta-aminoethyl-gamma-aminopropylmethyldimethyoxysilane (APAEDMS) . A new computational model was established to simulate the copolymerization kinetics based on the free volume theory, which is used to indicate diffusion influence, and chemical reaction kinetic theory. The reaction rate constants are obtained by simulating the main elemental reactions of the copolymerization. Based on the optimal rate constants, Monte Carlo simulation indicates that the copolymerization mechanism of D-4 with APAEDMS is an anionic chain-reaction mechanism with the characteristic of step polymerization.