The Collision Rate of Nonspherical Particles and Aggregates for all Diffusive Knudsen Numbers

We examine theoretically and numerically collisions of arbitrarily shaped particles in the mass transfer transition regime, where ambiguities remain regarding the collision rate coefficient (collision kernel). Specifically, we show that the dimensionless collision kernel for arbitrarily shaped particles, H, depends solely on a correctly defined diffusive Knudsen number (KnD , in contrast with the traditional Knudsen number), and to determine the diffusive Knudsen number, it is necessary to calculate two combined size parameters for the colliding particles: the Smoluchowski radius, which defines the collision rate in the continuum (KnD →0) regime, and the projected area, which defines the collision rate in the free molecular (KnD →∞) regime. Algorithms are provided to compute these parameters. Using mean first passage time calculations with computationally generated quasifractal (statistically fractal) aggregates, we find that with correct definitions of H and KnD , the H(KnD) relationship found valid for sphere–sphere collisions predicts the collision kernel for aggregates extremely well (to within ±5%). We also show that it is critical to calculate combined size parameters for colliding particles, that is, a collision size/radius cannot necessarily be defined for a nonspherical particle without foreknowledge of the geometry of its collision partner. Specifically for sequentially produced model aggregates, expressions are developed through regression to evaluate all parameters necessary to predict the transition regime collision kernel directly from fractal descriptors. Copyright 2012 American Association for Aerosol Research

[1]  M. Kerker,et al.  Brownian coagulation of aerosols in rarefied gases , 1977 .

[2]  W. H. Walton The Mechanics of Aerosols , 1966 .

[3]  Thomas E. Schwartzentruber,et al.  Determination of the Scalar Friction Factor for Nonspherical Particles and Aggregates Across the Entire Knudsen Number Range by Direct Simulation Monte Carlo (DSMC) , 2012 .

[4]  Sotiris E. Pratsinis,et al.  Polydispersity of primary particles in agglomerates made by coagulation and sintering , 2007 .

[5]  Christopher J. Hogan,et al.  First passage calculation of the conductivity of particle aggregate-laden suspensions and composites , 2012 .

[6]  U. Baltensperger,et al.  Scaling behaviour of physical parameters describing agglomerates , 1990 .

[7]  D. E. Rosner,et al.  Fractal-like Aggregates: Relation between Morphology and Physical Properties. , 2000, Journal of colloid and interface science.

[8]  M. Veshchunov,et al.  Next approximation of the random walk theory for Brownian coagulation , 2012 .

[9]  P. Meakin,et al.  On the validity of Smoluchowski’s equation for cluster–cluster aggregation kinetics , 1985 .

[10]  L. Isella,et al.  On the friction coefficient of straight-chain aggregates. , 2010, Journal of colloid and interface science.

[11]  J. Andrew McCammon,et al.  Optimization of Brownian dynamics methods for diffusion‐influenced rate constant calculations , 1986 .

[12]  B. Dahneke Simple Kinetic Theory of Brownian Diffusion in Vapors and Aerosols , 1983 .

[13]  P. Biswas,et al.  Coagulation Coefficient of Agglomerates with Different Fractal Dimensions , 2011 .

[14]  D. Koch,et al.  Hydrodynamic interactions between two equal spheres in a highly rarefied gas , 1999 .

[15]  R. Flagan,et al.  Coagulation of aerosol agglomerates in the transition regime , 1992 .

[16]  D. Ermak,et al.  Numerical integration of the Langevin equation: Monte Carlo simulation , 1980 .

[17]  Time-Dependent Rate Coefficients from Brownian Dynamics Simulations , 1996 .

[18]  Christopher J. Hogan,et al.  Determination of the Transition Regime Collision Kernel from Mean First Passage Times , 2011 .

[19]  N. A Fuks Highly dispersed aerosols , 1970 .

[20]  Huan-Xiang Zhou,et al.  A Brownian dynamics algorithm for calculating the hydrodynamic friction and the electrostatic capacitance of an arbitrarily shaped object , 1994 .

[21]  D. Koch,et al.  The effects of non-continuum hydrodynamics on the Brownian coagulation of aerosol particles , 2006 .

[22]  M. Sceats Brownian coagulation in aerosols—the role of long range forces , 1989 .

[23]  Lorenzo Isella,et al.  Langevin agglomeration of nanoparticles interacting via a central potential. , 2010, Physical review. E, Statistical, nonlinear, and soft matter physics.

[24]  S. Friedlander,et al.  Smoke, dust, and haze , 2000 .

[25]  E. Ruckenstein,et al.  Monte Carlo simulation of brownian coagulation over the entire range of particle sizes from near molecular to colloidal: Connection between collision efficiency and interparticle forces , 1985 .

[26]  D. E. Rosner,et al.  Effective diameters for collisions of fractal-like aggregates: recommendations for improved aerosol coagulation frequency predictions. , 2002, Journal of colloid and interface science.

[27]  Jack F. Douglas,et al.  A first-passage algorithm for the hydrodynamic friction and diffusion-limited reaction rate of macromolecules , 1997 .

[28]  M. K. Alam,et al.  The Effect of van der Waals and Viscous Forces on Aerosol Coagulation , 1987 .

[29]  Mark A. Garro,et al.  Low fractal dimension cluster-dilute soot aggregates from a premixed flame. , 2009, Physical review letters.

[30]  J. Andrew McCammon,et al.  Diffusive reaction rates from Brownian dynamics simulations: Replacing the outer cutoff surface by an analytical treatment , 1992 .

[31]  Barton E. Dahneke,et al.  Slip correction factors for nonspherical bodies—III the form of the general law , 1973 .

[32]  C. Sorensen,et al.  The sol to gel transition in irreversible particulate systems , 2011 .

[33]  N. Fuchs,et al.  HIGH-DISPERSED AEROSOLS , 1971 .

[34]  M. Maricq Coagulation dynamics of fractal-like soot aggregates , 2007 .

[35]  C. Sorensen,et al.  Computer simulation of diffusion-limited cluster-cluster aggregation with an Epstein drag force. , 2006, Physical review. E, Statistical, nonlinear, and soft matter physics.

[36]  Christopher J. Hogan,et al.  Collision limited reaction rates for arbitrarily shaped particles across the entire diffusive Knudsen number range. , 2011, The Journal of chemical physics.

[37]  Christopher J. Hogan,et al.  Coulomb-influenced collisions in aerosols and dusty plasmas. , 2012, Physical review. E, Statistical, nonlinear, and soft matter physics.

[38]  M. Veshchunov A new approach to the Brownian coagulation theory , 2010 .

[39]  S. Khrapak,et al.  A model of grain charging in collisional plasmas accounting for collisionless layer , 2007 .

[40]  S. Pratsinis,et al.  Agglomerate structure and growth rate by trajectory calculations of monomer-cluster collisions , 1995 .

[41]  C. Sorensen,et al.  Aggregation Kernel Homogeneity for Fractal Aggregate Aerosols in the Slip Regime , 2001 .

[42]  S. Loyalka Condensation on a spherical droplet , 1973 .

[43]  J. Hubbard,et al.  Hydrodynamic friction and the capacitance of arbitrarily shaped objects. , 1994, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[44]  Salvatore Torquato,et al.  Effective conductivity of suspensions of hard spheres by Brownian motion simulation , 1991 .

[45]  Salvatore Torquato,et al.  Effective conductivity of suspensions of overlapping spheres , 1992 .

[46]  N. Fuchs,et al.  On the stationary charge distribution on aerosol particles in a bipolar ionic atmosphere , 1963 .

[47]  J. Mccammon,et al.  Brownian dynamics simulation of diffusion‐influenced bimolecular reactions , 1984 .

[48]  Bogdan Nowakowski,et al.  Brownian coagulation of aerosol particles by Monte Carlo simulation , 1981 .

[49]  K. Naumann COSIMA—a computer program simulating the dynamics of fractal aerosols , 2003 .