Summary
A Monte-Carlo simulation procedure of kinetically controlled structure growth including network formation determined by generalized Smoluchowski equations was described. In addition to intermolecular reactions affected by possible time and space long-range correlations, cyclization or degradation reactions can be considered. The kernel of these reactions can be a function of not only the numbers and types of the reactive groups but also of the composition and structure of the molecule. The random number generator selects a certain reaction event characterized by its rate out of all possible events at four decision levels, (1) reaction mechanism, (2) types of reacting groups, (3) selection of molecule and (4) its reaction partner.
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Šomvársky, J., Dušek, K. Kinetic Monte-Carlo simulation of network formation. Polymer Bulletin 33, 369–376 (1994). https://doi.org/10.1007/BF00314276
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DOI: https://doi.org/10.1007/BF00314276