Document Type
Article
Publication Date
5-21-2008
Journal or Book Title
Industrial & Engineering Chemistry Research
Volume
47
Issue
10
First Page
3338
Last Page
3345
DOI
10.1021/ie0711168
Abstract
Accurate simulation and control of nanoparticle aggregation in chemical reactors requires that population balance equations be solved by using realistic expressions for aggregation and breakage rate kernels. Obtaining such expressions requires that atomistic simulation approaches that can account for microscopic details of particle collisions be used. In principle, molecular dynamics simulations can provide the needed microscopic information, but because of the separation in length scales between the aggregates and solvent molecules, such simulations are too costly. Brownian dynamics simulations provide an alternative to the molecular dynamics approach for simulation of particle aggregation, but there has been no systematic attempt to validate the Brownian dynamics method for this class of problems. In this work we attempt to develop a better understanding of Brownian dynamics simulations of aggregation by (1) developing convergence criteria, (2) determining criteria for aggregation to occur in BD simulations using dimensionless variables, and (3) directly comparing BD and MD simulation predictions for a model aggregation problem.
Copyright Owner
American Chemical Society
Copyright Date
2008
Language
en
File Format
application/pdf
Recommended Citation
Markutsya, Sergiy; Subramaniam, Shankar; Vigil, R. Dennis; and Fox, Rodney O., "On Brownian Dynamics Simulation of Nanoparticle Aggregation" (2008). Mechanical Engineering Publications. 106.
https://lib.dr.iastate.edu/me_pubs/106
Comments
Reprinted with permission from Industrial & Engineering Chemistry Research 47 (2008): 3338–3345, doi:10.1021/ie0711168. Copyright 2008 American Chemical Society.