Low Temperature Physics: 43, 244 (2017); https://doi.org/10.1063/1.4977588
Fizika Nizkikh Temperatur: Volume 43, Number 2 (February 2017), p. 297-302    ( to contents , go back )

Computer synthesis of hypercrosslinked polystyrene: all-atom simulations

A.A. Lazutin1, A.A. Glagoleva1, V.V. Vasilevskaya1, and A.R. Khokhlov1,2

1A.N.Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences Vavilova St. 28, Moscow, 119991, Russia

2Lomonosov Moscow State University, Leninskie Gory, Moscow, 119991, Russia
E-mail: vvvas@polly.phys.msu.ru
pos Анотація:

Received August 15, 2016

Abstract

For the first time, special force field ReaxFF was applied for describing the process of polymer net-works synthesis and all-atom computer simulation of intermolecular polystyrene crosslinking was carried out. Also in the framework of all-atom simulations density, specific inner surface area, thermal expansion coefficient of the network specimens with different crosslinking degree were calculated. Results are in agreement with experimental data.

PACS: 82.20.Wt Computational modeling; simulation;
PACS: 82.30.Cf Atom and radical reactions; chain reactions; molecule-molecule reactions;
PACS: 82.35.Lr Physical properties of polymers.

Key words: all-atom computer simulations, hypercrosslinked polystyrene.

Published online: December 26, 2016

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