Application of stochastic weighted algorithms to a multidimensional silica particle model

Highlights: •Stochastic weighted algorithms (SWAs) are developed for a detailed silica model. •An implementation of SWAs with the transition kernel is presented. •The SWAs’ solutions converge to the direct simulation algorithm’s (DSA) solution. •The efficiency of SWAs is evaluated for this multidimensional particle model. •It is shown that SWAs can be used for coagulation problems in industrial systems. -- Abstract: This paper presents a detailed study of the numerical behaviour of stochastic weighted algorithms (SWAs) using the transition regime coagulation kernel and a multidimensional silica particle model. The implementation in the SWAs of the transition regime coagulation kernel and associated majorant rates is described. The silica particle model of Shekar et al. [S. Shekar, A.J. Smith, W.J. Menz, M. Sander, M. Kraft, A multidimensional population balance model to describe the aerosol synthesis of silica nanoparticles, Journal of Aerosol Science 44 (2012) 83–98] was used in conjunction with this coagulation kernel to study the convergence properties of SWAs with a multidimensional particle model. High precision solutions were calculated with two SWAs and also with the established direct simulation algorithm. These solutions, which were generated using large number of computational particles, showed close agreement. It was thus demonstrated that SWAs can bemore » successfully used with complex coagulation kernels and high dimensional particle models to simulate real-world systems.« less

[1]  Markus Kraft,et al.  Models for the aggregate structure of soot particles , 2007 .

[2]  Markus Kraft,et al.  Simulation of coalescence and breakage: an assessment of two stochastic methods suitable for simulating liquid–liquid extraction , 2004 .

[3]  S. Pratsinis Simultaneous nucleation, condensation, and coagulation in aerosol reactors , 1988 .

[4]  Robert I. A. Patterson,et al.  A Stochastic Weighted Particle Method for Coagulation-Advection Problems , 2012, SIAM J. Sci. Comput..

[5]  R. C. Easter,et al.  Simulating the evolution of soot mixing state with a particle-resolved aerosol model , 2008, 0809.0875.

[6]  R. I. A. PATTERSON,et al.  The Linear Process Deferment Algorithm: A new technique for solving population balance equations , 2006, SIAM J. Sci. Comput..

[7]  Markus Kraft,et al.  A new method for calculating the diameters of partially-sintered nanoparticles and its effect on simulated particle properties , 2006 .

[8]  Markus Kraft,et al.  A new numerical approach for the simulation of the growth of inorganic nanoparticles , 2006 .

[9]  M. Frenklach,et al.  Dynamic Modeling of Soot Particle Coagulation and Aggregation: Implementation With the Method of Moments and Application to High-Pressure Laminar Premixed Flames , 1998 .

[10]  Chuguang Zheng,et al.  A differentially weighted Monte Carlo method for two-component coagulation , 2010, J. Comput. Phys..

[11]  Markus Kraft,et al.  A Detailed Model for the Sintering of Polydispersed Nanoparticle Agglomerates , 2009 .

[12]  Wolfgang Wagner,et al.  On a multivariate population balance model to describe the structure and composition of silica nanoparticles , 2012, Comput. Chem. Eng..

[13]  W. Koch,et al.  The effect of particle coalescence on the surface area of a coagulating aerosol , 1990 .

[14]  W. Wagner,et al.  A Stochastic Weighted Particle Method for the Boltzmann Equation , 1996 .

[15]  Karl Sabelfeld,et al.  Stochastic particle methods for Smoluchowski coagulation equation: variance reduction and error estimations , 2003, Monte Carlo Methods Appl..

[16]  Wolfgang Wagner,et al.  An Efficient Stochastic Algorithm for Studying Coagulation Dynamics and Gelation Phenomena , 2000, SIAM J. Sci. Comput..

[17]  Markus Kraft,et al.  A new model for silicon nanoparticle synthesis , 2013 .

[18]  Andreas Eibeck,et al.  Stochastic Particle Approximations for Smoluchoski’s Coagualtion Equation , 2001 .

[19]  Michael Frenklach,et al.  Numerical simulations of soot aggregation in premixed laminar flames , 2007 .

[20]  Jasdeep Singh,et al.  Extending stochastic soot simulation to higher pressures , 2006 .

[21]  Flavius Guiaş A Stochastic Numerical Method for Diffusion Equations and Applications to Spatially Inhomogeneous Coagulation Processes , 2006 .

[22]  Iain D. Boyd,et al.  Strategies for Efficient Particle Resolution in the Direct Simulation Monte Carlo Method , 2000 .

[23]  Robert I. A. Patterson,et al.  Stochastic weighted particle methods for population balance equations with coagulation, fragmentation and spatial inhomogeneity , 2015, J. Comput. Phys..

[24]  Markus Kraft,et al.  Modelling the flame synthesis of silica nanoparticles from tetraethoxysilane , 2012 .

[25]  Matthew West,et al.  Weighted Flow Algorithms (WFA) for stochastic particle coagulation , 2011, J. Comput. Phys..

[26]  C. D. Kemp,et al.  Density Estimation for Statistics and Data Analysis , 1987 .

[27]  Markus Kraft,et al.  The Suitability of Particle Models in Capturing Aggregate Structure and Polydispersity , 2013 .

[28]  Sebastian Mosbach,et al.  Towards a Detailed Soot Model for Internal Combustion Engines , 2009 .

[29]  Markus Kraft,et al.  Modelling nanoparticle dynamics: coagulation, sintering, particle inception and surface growth , 2005 .

[30]  Markus Kraft,et al.  Theoretical insights into the surface growth of rutile TiO2 , 2011 .

[31]  Markus Kraft,et al.  First-principles thermochemistry for silicon species in the decomposition of tetraethoxysilane. , 2009, The journal of physical chemistry. A.

[32]  Zhao Haibo,et al.  Multi-Monte Carlo approach for general dynamic equation considering simultaneous particle coagulation and breakage , 2005 .

[33]  Markus Kraft,et al.  Developing the PAH-PP soot particle model using process informatics and uncertainty propagation , 2011 .

[34]  Markus Kraft,et al.  An efficient stochastic algorithm for simulating Nano-particle dynamics , 2002 .

[35]  K.-C. Tseng,et al.  Assessment of conservative weighting scheme in simulating chemical vapour deposition with trace species , 2003 .

[36]  M. Kraft,et al.  A multidimensional population balance model to describe the aerosol synthesis of silica nanoparticles , 2012 .

[37]  William H. Green,et al.  Toward a comprehensive model of the synthesis of TiO2 particles from TiCl4 , 2007 .

[38]  Markus Kraft,et al.  SURFACE CHEMISTRY AND PARTICLE SHAPE: PROCESSES FOR THE EVOLUTION OF AEROSOLS IN TITAN's ATMOSPHERE , 2011 .

[39]  Sebastian Mosbach,et al.  Synthesis of silicon nanoparticles with a narrow size distribution: A theoretical study , 2012 .

[40]  F. Einar Kruis,et al.  Direct simulation Monte Carlo method for particle coagulation and aggregation , 2000 .

[41]  Benjamin Jourdain,et al.  A stochastic approach for the numerical simulation of the general dynamics equation for aerosols , 2003 .