Simulating Polymerization by Boltzmann Inversion Force Field Approach and Dynamical Nonequilibrium Reactive Molecular Dynamics

M Monteferrante and S Succi and D Pisignano and M Lauricella, POLYMERS, 14, 4529 (2022).

DOI: 10.3390/polym14214529

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.

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