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Title: A Monte Carlo method for the simulation of coagulation and nucleation based on weighted particles and the concepts of stochastic resolution and merging

Abstract

Monte Carlo simulations based on weighted simulation particles can solve a variety of population balance problems and allow thus to formulate a solution-framework for many chemical engineering processes. This study presents a novel concept for the calculation of coagulation rates of weighted Monte Carlo particles by introducing a family of transformations to non-weighted Monte Carlo particles. The tuning of the accuracy (named ‘stochastic resolution’ in this paper) of those transformations allows the construction of a constant-number coagulation scheme. Furthermore, a parallel algorithm for the inclusion of newly formed Monte Carlo particles due to nucleation is presented in the scope of a constant-number scheme: the low-weight merging. This technique is found to create significantly less statistical simulation noise than the conventional technique (named ‘random removal’ in this paper). Both concepts are combined into a single GPU-based simulation method which is validated by comparison with the discrete-sectional simulation technique. Two test models describing a constant-rate nucleation coupled to a simultaneous coagulation in 1) the free-molecular regime or 2) the continuum regime are simulated for this purpose.

Authors:
;
Publication Date:
OSTI Identifier:
22622302
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Computational Physics; Journal Volume: 340; Other Information: Copyright (c) 2017 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ACCURACY; ALGORITHMS; BALANCES; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; INCLUSIONS; MATHEMATICAL SOLUTIONS; MONTE CARLO METHOD; NOISE; NUCLEATION; PARTICLES; RANDOMNESS; RESOLUTION; STOCHASTIC PROCESSES; TRANSFORMATIONS; WEIGHT

Citation Formats

Kotalczyk, G., E-mail: Gregor.Kotalczyk@uni-due.de, and Kruis, F.E. A Monte Carlo method for the simulation of coagulation and nucleation based on weighted particles and the concepts of stochastic resolution and merging. United States: N. p., 2017. Web. doi:10.1016/J.JCP.2017.03.041.
Kotalczyk, G., E-mail: Gregor.Kotalczyk@uni-due.de, & Kruis, F.E. A Monte Carlo method for the simulation of coagulation and nucleation based on weighted particles and the concepts of stochastic resolution and merging. United States. doi:10.1016/J.JCP.2017.03.041.
Kotalczyk, G., E-mail: Gregor.Kotalczyk@uni-due.de, and Kruis, F.E. Sat . "A Monte Carlo method for the simulation of coagulation and nucleation based on weighted particles and the concepts of stochastic resolution and merging". United States. doi:10.1016/J.JCP.2017.03.041.
@article{osti_22622302,
title = {A Monte Carlo method for the simulation of coagulation and nucleation based on weighted particles and the concepts of stochastic resolution and merging},
author = {Kotalczyk, G., E-mail: Gregor.Kotalczyk@uni-due.de and Kruis, F.E.},
abstractNote = {Monte Carlo simulations based on weighted simulation particles can solve a variety of population balance problems and allow thus to formulate a solution-framework for many chemical engineering processes. This study presents a novel concept for the calculation of coagulation rates of weighted Monte Carlo particles by introducing a family of transformations to non-weighted Monte Carlo particles. The tuning of the accuracy (named ‘stochastic resolution’ in this paper) of those transformations allows the construction of a constant-number coagulation scheme. Furthermore, a parallel algorithm for the inclusion of newly formed Monte Carlo particles due to nucleation is presented in the scope of a constant-number scheme: the low-weight merging. This technique is found to create significantly less statistical simulation noise than the conventional technique (named ‘random removal’ in this paper). Both concepts are combined into a single GPU-based simulation method which is validated by comparison with the discrete-sectional simulation technique. Two test models describing a constant-rate nucleation coupled to a simultaneous coagulation in 1) the free-molecular regime or 2) the continuum regime are simulated for this purpose.},
doi = {10.1016/J.JCP.2017.03.041},
journal = {Journal of Computational Physics},
number = ,
volume = 340,
place = {United States},
year = {Sat Jul 01 00:00:00 EDT 2017},
month = {Sat Jul 01 00:00:00 EDT 2017}
}