Photoinitiated bulk polymerization of furfuryl methacrylate. Stochastic simulation results using the new model CORUB

Abstract

A new stochastic model named CORUB has been used to do a phenomenological description of the photopolymerization of furfuryl methacrylate, with the following methodology. Statistical analysis of the model's adequacy shows a good correlation between experimental data and those modelled stochastically. This model was developed using two stochastic variables that represent the random nature of the intermolecular encounters upon which the Collision Theory is sustained. The amounts of random numbers generated simulate time in a new way, based on the standard physical concept, with satisfactory results. Also, calculating the number of times that each individual step of the reaction mechanism takes place, a new possibility for carrying out the sensitivity analysis is presented. In addition to which, the analogy assumed between the frequency of the random number generated and the effective intermolecular collision allows us to model, exclusively and accurately enough, the effect of temperature as well as to estimate the apparent activation energy precisely. The algorithm of CORUB model was coded in Turbo Pascal 6.0, resulting in the CHEMOD-X program, which constitutes a software specifically elaborated as an integrative part of this work, allowing the model to be used.