APPLICATION OF MONTE-CARLO METHODS FOR MODELING OF POLYMERIZATION REACTIONS

Monte Carlo methods were tested with respect to their potentials and l imitations for the modelling of the kinetics of polymerization reactio ns and especially with regard to the various distributions of the fina l product. Presented here is a model concept based on a critical compa rison of algorithms already published in the literature. The concept c an be used generally and guarantees a high level of formalism and, the refore, a minimum developing time. It is based on the simulation of th e time behaviour of molecules in small volume increments of the reacti on mass and permits the calculation of kinetics as well as different p roduct distributions. In the case of free radical polymerization react ions, computation times may be reduced if the chain length of the poly mer molecules are calculated from the lifetimes of the radicals. The m odel concept has been tested on the modelling of several different pol ymerization reactions, such as a heterogeneous polycondensation, an in verse emulsion polymerization and a thermal polymer degradation. (C) 1 998 Elsevier Science Ltd. All rights reserved.