ИСТИНА

A multi-scale molecular dynamics simulation was used to study formation of hypercrosslinked polystyrene networks [1-3]. The networks were formed by simulated crosslinking of linear polystyrene dissolved at different concentration in dichloroethane by monochlorodimethyl ether. The simulated synthesis was performed at different rates and with varying final degrees of cross-linking. The multi-scale algorithm involved atomistic molecular dynamic simulations with mapping and reverse mapping procedure and comprised the following consecutive stages: molecular dynamics atomistic simulation of a polystyrene solution, mapping of atomistic structure onto coarse-grained model, formation of cross-links, reverse mapping and relaxation of the restored atomistic structure dissolved in dichloroethane and in dry state. The rate of cross-linking reaction was controlled by variation of the probability of chemical bonding between the particles within the reaction distance on individual step of the simulation [3]. The values of the elastic modulus obtained from the restored atomistic configurations were in reasonable quantitative correspondence with experimental data. In coarse-grained representation dependence of mechanical properties on polystyrene concentration and degree of cross-linking were reflected qualitatively [2]. Both atomistic and coarse-grained approaches supply close values of specific surface and pore size distributions. It was shown that the rate of cross-linking influences the structure of "synthesized" hypercrosslinked networks: slowly cross-linked polymer networks have smaller total specific surface, lower average density, larger pores than those cross-linked at high rate [3]. 1. A. A. Lazutin, M. K. Glagolev, V. V. Vasilevskaya and A. R. Khokhlov. Hypercrosslinked polystyrene networks: An atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure. J. Chem. Phys., 2014, Vol. 140, 134903 2. M. K. Glagolev, А. А. Lazutin, V. V. Vasilevskaya. Macroscopic properties of hypercrosslinked polystyrene networks: an atomistic and coarse-grained molecular dynamics simulation. Macromolecular Symposia, 2015, vol. 348, p. 14-24, DOI: 10.1002/masy.201400148 3. M. K. Glagolev, A. A. Lazutin, V. V. Vasilevskaya, A. R. Khokhlov. Influence of cross-linking rate on the structure of hypercrosslinked networks: Multiscale computer simulation. Polymer, 2016, 86, 168-175. The work was supported by RFBR project 14-03-00073