Silica nanocluster binding rate coefficients from molecular dynamics trajectory calculations
E Goudeli, J Lee, CJ Hogan
Journal of Aerosol Science | Elsevier | Published : 2020
Oxide nanoparticle growth from vapor phase precursors occurs in high temperature aerosol reactors first via the formation of nanoclusters, which are nanometer-scale condensed-phase species composed of 101-102 atoms. The binding rate for nanoclusters, defined as the rate at which two nanoclusters collide with and stick to one another, is hence of interest in predicting nanoparticle size distribution functions in an aerosol. We have utilized molecular dynamics (MD) trajectory calculations to determine the homogeneous (equal-sized) and heterogeneous (disparate-sized) binding rate coefficients of SiO2 (silica) nanoclusters composed of 18, 144, and 333 atoms. MD trajectory calculations incorporat..View full abstract
E.G. (during her post-doctoral studies at the University of Minnesota) and J.L. were both supported by the ARPA-E SHIELD program. Calculations were performed at the Minnesota Supercomputing Institute (MSI).