Towards the realistic computer model of precipitation polymerization microgels

Area of Science:

• Polymer Chemistry
• Materials Science
• Computational Chemistry

Background:

• Microgel formation via precipitation polymerization is complex.
• Understanding network topology and kinetics is crucial for material properties.

Purpose of the Study:

• To develop and validate a coarse-grained simulation method for microgel formation.
• To elucidate nucleation and growth kinetics.
• To detail microgel network topology and structure.

Main Methods:

• Coarse-grained molecular dynamics simulations.
• Simulation of precipitation polymerization from dilute solution to microgel particle formation.
• Comparison with experimental data (collapse curves, structure factors).

Main Results:

• First simulation of precipitation polymerization from start to finish.
• Identification of characteristic growth phases and need for prolonged synthesis.
• Demonstration of dangling ends comprising up to 50% of mass, impacting swelling.
• High-quality matching between simulated and experimental data.

Conclusions:

• Coarse-grained simulations provide realistic microgel network structures.
• Dangling ends significantly influence microgel swelling behavior.
• The simulation method offers new insights into microgel formation and properties.