Hypercrosslinked polystyrene networks: an atomistic molecular dynamics simulation combined with a mapping/reverse mapping procedure.


An algorithm involving classical molecular dynamics simulations with mapping and reverse mapping procedure is here suggested to simulate the crosslinking of the polystyrene dissolved in dichloroethane by monochlorodimethyl ether. The algorithm comprises consecutive stages: molecular dynamics atomistic simulation of a polystyrene solution, the mapping of… (More)
DOI: 10.1063/1.4869695


  • Presentations referencing similar topics