Chapter 7: Simulations in Polymer Colloid Formation

This chapter presents in detail how the flash nanoprecipitation (FNP) technique can be modeled and studied using computer simulations. First, the scope of the problem is outlined to portray the inherent modeling and simulation challenges. Then, the development of a particle-based model for molecular dynamics simulations of the FNP process is presented. Finally, it is demonstrated how this microscopically detailed model can be combined with kinetic Monte Carlo simulations to reach macroscopic length and time scales. These technical aspects are accompanied by selected simulation results that showcase the feasibility and prospects of such computational approaches.