2018 AIChE Annual Meeting

(524i) Multi-Scale Simulations of the Fabrication of Polymeric Nanoparticles through Rapid Solvent Exchange

Authors

Li, N. - Presenter, Princeton University
Nikoubashman, A., Princeton University
Panagiotopoulos, A. Z., Princeton University
Structured nanoparticles are important for various scientific and industrial applications. A fabrication process which is simple, scalable and allows for precise control over particle size and morphology is thus highly desirable. Here, we describe a multi-scale simulation approach performed to study the rapid mixing of polymers in solution with a miscible non-solvent, i.e., Flash NanoPrecipitation (FNP).1 Using a combination of molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations, we studied the process on both nanoscale and macroscopic scale. On the nanoscale, our MD simulations revealed how nanoparticles with a range of surface structures, including Janus, core-shell and patchy, etc.,2-3 arise from different feed materials. The simulations also indicated that nanoparticle morphologies and other properties such as the composition and patchiness can be reliably tuned. On the macroscopic scale, we performed KMC simulations on macroscopic length- and time-scales and studied how nanoparticle size and size distribution can be controlled by processing parameters specific to FNP, such as the mixing rate and the feed concentration. Our model produced results in agreement with the experiments and also allowed us to gain understanding on particle aggregation mechanism through the solvent displacement process. Our multi-scale simulation approach allows us to make predictions for the FNP process from a given set of feed polymers and processing parameters. Our results demonstrate that the process is highly promising for the production of structured nanoparticles with various surface features in a scalable and controlled way.

References:

Zhang, C, Pansare, V. J., Prud’homme R. K. and Priestley R. D. Flash Nanoprecipitation of Polystyrene Nanoparticles. Soft Matter, 2012, 8, 86-93

Li, N., Panagiotopoulos, A. Z. and Nikoubashman, A. Structured Nanoparticles from the Self-Assembly of Polymer Blends through Rapid Solvent Exchange. Langmuir, 2017, 33, 24, 6021-6028

Li, N., Nikoubashman, A. and Panagiotopoulos, A. Z., Controlled production of patchy particles from the combined effects of nanoprecipitation and vitrification. Soft Matter, 2017, 13, 8433-8441