The radical polymerization process of acrylate compounds is, nowadays, numerically investigated using classical force fields and reactive molecular dynamics, with the aim to probe the gel-point transition as a function of the initial radical concentration. In the present paper, the gel-point transition of the 1,6-hexanediol dimethacrylate (HDDMA) is investigated by a coarser force field which grants a reduction in the computational costs, thereby allowing the simulation of larger system sizes and smaller radical concentrations. Hence, the polymerization is investigated using reactive classical molecular dynamics combined with a dynamical approach of the nonequilibrium molecular dynamics (D-NEMD). The network structures in the polymerization process are probed by cluster analysis tools, and the results are critically compared with the similar all-atom system, showing a good agreement.
Keywords: coarse-grained modeling; polymerization; reactive molecular dynamics.