Using a multi-scale approach which combines both molecular dynamics (MD) and kinetic Monte Carlo (KMC) simulations, we study a simple and scalable method for fabricating charge-stabilized nanoparticles through a rapid solvent exchange, i.e., Flash NanoPrecipitation (FNP). This multi-scale approach is based on microscopic information from MD simulations and uses a KMC algorithm to access macroscopic length- and time scales, which allows direct comparison with experiments and quantitative predictions. We find good agreement of our simulation results with the experiments. In addition, the model allows us to understand the aggregation mechanism on both microscopic and macroscopic levels and determine dependence of nanoparticle size on processing parameters such as the mixing rate and the polymer feed concentration. It also provides an estimate for the characteristic growth time of nanoparticles in the FNP process. Our results thus give useful insights into tailoring the FNP technique for fabricating nanoparticles with a specific set of desirable properties for various applications.
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Multi-scale simulations of polymeric nanoparticle aggregation during rapid solvent exchange
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28 August 2018
Research Article|
August 30 2018
Multi-scale simulations of polymeric nanoparticle aggregation during rapid solvent exchange
Special Collection:
JCP Editors' Choice 2018
Nannan Li;
Nannan Li
1
Department of Chemical and Biological Engineering, Princeton University
, Princeton, New Jersey 08544, USA
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Arash Nikoubashman
;
Arash Nikoubashman
a)
2
Institute of Physics, Johannes Gutenberg University Mainz
, Staudingerweg 7, 55128 Mainz, Germany
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Athanassios Z. Panagiotopoulos
Athanassios Z. Panagiotopoulos
a)
1
Department of Chemical and Biological Engineering, Princeton University
, Princeton, New Jersey 08544, USA
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a)
Electronic addresses: [email protected] and [email protected]
J. Chem. Phys. 149, 084904 (2018)
Article history
Received:
June 26 2018
Accepted:
August 13 2018
Citation
Nannan Li, Arash Nikoubashman, Athanassios Z. Panagiotopoulos; Multi-scale simulations of polymeric nanoparticle aggregation during rapid solvent exchange. J. Chem. Phys. 28 August 2018; 149 (8): 084904. https://doi.org/10.1063/1.5046159
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