On Brownian dynamics simulation of nanoparticle aggregation

Industrial and Engineering Chemistry Research

Volumn 47, Issue 10, 2008, Pages 3338-3345

  Markutsya, Sergiy ^a   Subramaniam, Shankar ^a   Vigil, R Dennis ^a   Fox, Rodney O ^a  

^a Iowa State University of Science and Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACCURATE SIMULATION; ATOMISTIC SIMULATION; BD SIMULATIONS; BREAKAGE RATES; BROWNIAN DYNAMICS; BROWNIAN DYNAMICS SIMULATION; BROWNIAN DYNAMICS SIMULATIONS; CHEMICAL-; CONVERGENCE CRITERION; DIMENSIONLESS VARIABLES; LENGTH SCALING; MD SIMULATIONS; MICROSCOPIC INFORMATION; MOLECULAR DYNAMICS SIMULATIONS; NANOPARTICLE AGGREGATION; PARTICLE AGGREGATION; PARTICLE COLLISIONS; POPULATION BALANCE EQUATIONS; SOLVENT MOLECULES;

BROWNIAN MOVEMENT; CHEMICAL REACTIONS; CHEMICAL REACTORS; DYNAMICS; MOLECULAR DYNAMICS; NANOPARTICLES; NANOSTRUCTURES; QUANTUM CHEMISTRY; RATE CONSTANTS; REAL TIME SYSTEMS; SEPARATION;

AGGLOMERATION;

EID: 49049101683     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie0711168     Document Type: Article

References (25)

1. Roco, M. C. Nanoparticles and nanotechnology research. J. Nanoparticle Res. 1999, 7, 1.
2. Friedlander, S. K. Nanoparticles and their structures: the next generation. J. Nanoparticle Res. 1999, 1, 159.
3. Marchisio, D. L.; Fox, R. O. Solution of population balance equations using the direct quadrature method of moments. J. Aerosol Sci. 2005, 36, 43-73.
4. von Smoluchowski, M. Versuch einer mathematischen theorie der koagulation-skinetik kolloider losungen. Phys. Chem. 1917, 92, 129.
5. Saffman, P. G.; Turner, J. S. On the collision of drops in turbulent clouds. J. Fluid. Mech. 1956, 1, 16-30.
6. Frenkel, D.; Smit, B. Understanding Molecular Simulation; Academic Press: San Diego, 2002.
7. Pranami, G.; Slipchenko, L.; Lamm, M. H.; Gordon, M. S. A coarsegrained forcefield for polystyrene derived from the effective fragment potential. Manuscript in preparation.
8. Adamovic; Li, H.; Lamm, M. H.; Gordon, M. S. Modeling styrenestyrene interactions. J. Phys. Chem. A 2006, 110, 519-525.
9. Gardiner, C. W. Handbook of Stochastic Methods; Springer: Berlin, 2004.
10. Plimpton, S. J. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 1995, 117, 1-19. Software download site: http://lammps.sandia.gov/index.html.
11. Sorensen, C. M. Light scattering by fractal aggregates: A review. Aerosol Sci. Technol. 2001, 35, 648-687.
12. Ermak, D. L.; McCammon, J. A. Brownian dynamics with hydrodynamic interactions. J. Chem. Phys. 1978, 69, 1352-1360.
13. Moskala, A.; Payatakes, A. C. Estimation of the diffusion coefficient of aerosol particle aggregates using Brownian simulation in the continuum regime. Aerosol Sci. 2006, 37, 1081-1101.
14. Bos, M. T. A.; van Opheusden, J. H. J. Brownian dynamics simulation of gelation and aging in interacting colloidal systems. Phys. Rev. E 1996, 53, 5044-5050.
15. Lodge, J. F. M.; Heyes, D. M. Brownian dynamics simulations of Lennard-Jones gas/liquid phase separation and its relevance to gel formation. J. Chem. Soc., Faraday Trans. 1997, 93, 437-448.
16. Mellema, M.; van Opheusden, J. H. J.; van Vliet, T. Relating colloidal particle interactions to gel structure using Brownian dynamics simulations and the Fuchs stability ratio. J. Chem. Phys. 1999, 111, 6129-6135.
17. Puertas, A. M.; Fernandez-Barbero, A.; de las Nieves, F. J. Structure factor scaling in colloidal charge heteroaggregation. Eur. Phys. J. E 2005, 18, 335-341.
18. Cerda, J. J.; Sintes, T.; Sorensen, C. M.; Chakrabarti, A. Structure factor scaling in colloidal phase separation. Phys. Rev. E 2004, 70, 051405.
19. Videcoq, A.; Han, M.; Abelard, P.; Pagnoux, C.; Rossignol, F.; Ferrando, R. Influence of the potential range on the aggregation of colloidal particles. Physica A 2007, 374, 507-516.
20. Klyatskin, V. I. Stochastic Equations Through the Eye of the Physicist; Elsevier: Amsterdam, 2005.
21. Kloeden, P. E.; Platen, E. Numerical Solution of Stochastic Differential Equations; Springer-Verlag: Berlin, 1992.
22. Giro, A.; Guardia, E.; Padro, J. A. Langevin and molecular dynamics simulations of Lennard-Jones liquids. Mol. Phys. 1985, 55, 1063-1074.
23. Vicsek, T.; Family, F. Dynamic scaling for aggregation of clusters. Phys. Rev. Lett. 1984, 52, 1669-1672.
24. Witten, T. A.; Sander, L. M. Diffusion-limited aggregation: a kinetic critical phenomenon. Phys. Rev. Lett. 1981, 47, 1400-1403.
25. Subramaniam, S.; Pai, M. G. Transport of fluctuations in clustering particle systems. J. Fluid Mech. (in review).