2025 AIChE Annual Meeting

(33b) Simulating Chemical Kinetics and Polymer Self-Assembly Via Reactive Dissipative Particle Dynamics

Author

Douglas Tree - Presenter, Brigham Young University
There are numerous instances where the combined kinetics of chemical reactions and polymer self-assembly result in novel microstructures compared to equilibrium. Furthermore, the combination of chemical reactions and polymer self-assembly is also a common motif in biological systems that are responsive and active. Specific applications include drug delivery using vesicular or micellar systems, polymerization induced self-assembly, polymerization induce microphase separation, and photopolymerizable blends. We have developed a method for simulating reactive dissipative particle dynamics using the split reactive Brownian dynamics method. I will discuss the development of this method, our recent work expanding it to include polymerization kinetics, and our efforts to evaluate the qualitative and quantitative accuracy of the approach compared to experiment. I will also discuss the strengths and weaknesses of this approach viz-a-viz other equilibrium and dynamics methods.