Computer simulation of polymer networks: mesoscopic heterogeneity of the structure and topological parameters

Samples of networks of reacting bi- and trifunctional monomers have been obtained by the dynamic Monte Carlo method for the two dimensional lattice model. Systems with various densities and numbers of chemical junctions have been studied. The steady-state structural factor, the number of the degree of conversion, and topological parameters of samples appear to depend strongly on the initial (random) spatial configuration and the size of the Monte Carlo base cell. Deviations of structural parameters calculated by ensemble and time averaging are statistically significant, which makes it possible to classify networks of this type as so-called non-ergodic fortuitous media that exhibit this property for scales of 10² nm. Newly developed facilities for topological analysis allow one to observe the kinetics of changes in individual components of the system: trees, circuits, and other more complex structures.Papers presented in the section Physical Chemistry of this issue are based on the materials delivered at the XII Seminar on Intermolecular Interactions and Conformation of Molecules, Khar'kov, October 3–8, 1994.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 7, pp. 1226–1232, July, 1995.The work was financially supported by the Russian Foundation for Basic Research (Project No. 9503-08170a).The authors are grateful for Professor J. G. H. Joosten of Leiden University for helpful critical comments.