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

Area of Science:

• Polymer Chemistry
• Materials Science
• Computational Chemistry

Background:

• Radical polymerization is crucial for synthesizing acrylate-based polymers.
• Current numerical investigations often use classical force fields and reactive molecular dynamics.
• Probing the gel-point transition requires significant computational resources, limiting system size and radical concentration studies.

Purpose of the Study:

• To investigate the gel-point transition of 1,6-hexanediol dimethacrylate (HDDMA) polymerization.
• To employ a coarser force field to reduce computational costs.
• To enable simulations of larger systems and lower radical concentrations.

Main Methods:

• Reactive classical molecular dynamics simulations.
• Dynamical Nonequilibrium Molecular Dynamics (D-NEMD) approach.
• Cluster analysis for probing network structures.

Main Results:

• A coarser force field successfully reduced computational costs.
• Larger system sizes and smaller radical concentrations were simulated.
• The simulation results showed good agreement with all-atom models.
• The gel-point transition was accurately probed.

Conclusions:

• The coarser force field approach is a viable method for studying acrylate polymerization.
• This method allows for more extensive simulations, providing insights into the gel-point transition.
• The findings support the use of coarse-grained models for large-scale polymerization simulations.