A kernel-based Lagrangian method for imperfectly-mixed chemical reactions

DOI10.1016/J.JCP.2017.02.012zbMATH Open1380.65314arXiv1610.02412OpenAlexW2530550934MaRDI QIDQ1685605FDOQ1685605

David A. Benson, Michael J. Schmidt, Stephen Pankavich

Publication date: 14 December 2017

Published in: Journal of Computational Physics (Search for Journal in Brave)

Abstract: Current Lagrangian (particle-tracking) algorithms used to simulate diffusion-reaction equations must employ a certain number of particles to properly emulate the system dynamics---particularly for imperfectly-mixed systems. The number of particles is tied to the statistics of the initial concentration fields of the system at hand. Systems with shorter-range correlation and/or smaller concentration variance require more particles, potentially limiting the computational feasibility of the method. For the well-known problem of bimolecular reaction, we show that using kernel-based, rather than Dirac-delta, particles can significantly reduce the required number of particles. We derive the fixed width of a Gaussian kernel for a given reduced number of particles that analytically eliminates the error between kernel and Dirac solutions at any specified time. We also show how to solve for the fixed kernel size by minimizing the squared differences between solutions over any given time interval. Numerical results show that the width of the kernel should be kept below about 12% of the domain size, and that the analytic equations used to derive kernel width suffer significantly from the neglect of higher-order moments. The simulations with a kernel width given by least squares minimization perform better than those made to match at one specific time. A heuristic time-variable kernel size, based on the previous results, performs on a par with the least squares fixed kernel size.

Full work available at URL: https://arxiv.org/abs/1610.02412

zbMATH Keywords

particle methodsdiffusion-reaction equationimperfect mixing

Mathematics Subject Classification ID

Reaction-diffusion equations (35K57) Probabilistic methods, particle methods, etc. for initial value and initial-boundary value problems involving PDEs (65M75) Kinetics in biochemical problems (pharmacokinetics, enzyme kinetics, etc.) (92C45)

Cites Work

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Cited In (2)

• A Lagrangian method for reactive transport with solid/aqueous chemical phase interaction
• A scalable parallel algorithm for reactive particle tracking

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