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Hierarchical algorithm for the reaction-diffusion master equation

We have developed an algorithm coupling mesoscopic simulations on different levels in a hierarchy of Cartesian meshes. Based on the multiscale nature of the chemical reactions, some molecules in the system will live on a fine-grained mesh, while others live on a coarse-grained mesh. By allowing mole...

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Detalles Bibliográficos
Autores principales: Hellander, Stefan, Hellander, Andreas
Formato: Online Artículo Texto
Lenguaje:English
Publicado: AIP Publishing LLC 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6964990/
https://www.ncbi.nlm.nih.gov/pubmed/31968960
http://dx.doi.org/10.1063/1.5095075
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author Hellander, Stefan
Hellander, Andreas
author_facet Hellander, Stefan
Hellander, Andreas
author_sort Hellander, Stefan
collection PubMed
description We have developed an algorithm coupling mesoscopic simulations on different levels in a hierarchy of Cartesian meshes. Based on the multiscale nature of the chemical reactions, some molecules in the system will live on a fine-grained mesh, while others live on a coarse-grained mesh. By allowing molecules to transfer from the fine levels to the coarse levels when appropriate, we show that we can save up to three orders of magnitude of computational time compared to microscopic simulations or highly resolved mesoscopic simulations, without losing significant accuracy. We demonstrate this in several numerical examples with systems that cannot be accurately simulated with a coarse-grained mesoscopic model.
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spelling pubmed-69649902020-01-21 Hierarchical algorithm for the reaction-diffusion master equation Hellander, Stefan Hellander, Andreas J Chem Phys ARTICLES We have developed an algorithm coupling mesoscopic simulations on different levels in a hierarchy of Cartesian meshes. Based on the multiscale nature of the chemical reactions, some molecules in the system will live on a fine-grained mesh, while others live on a coarse-grained mesh. By allowing molecules to transfer from the fine levels to the coarse levels when appropriate, we show that we can save up to three orders of magnitude of computational time compared to microscopic simulations or highly resolved mesoscopic simulations, without losing significant accuracy. We demonstrate this in several numerical examples with systems that cannot be accurately simulated with a coarse-grained mesoscopic model. AIP Publishing LLC 2020-01-21 2020-01-16 /pmc/articles/PMC6964990/ /pubmed/31968960 http://dx.doi.org/10.1063/1.5095075 Text en © 2020 Author(s). 0021-9606/2020/152(3)/034104/10/$0.00 All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle ARTICLES
Hellander, Stefan
Hellander, Andreas
Hierarchical algorithm for the reaction-diffusion master equation
title Hierarchical algorithm for the reaction-diffusion master equation
title_full Hierarchical algorithm for the reaction-diffusion master equation
title_fullStr Hierarchical algorithm for the reaction-diffusion master equation
title_full_unstemmed Hierarchical algorithm for the reaction-diffusion master equation
title_short Hierarchical algorithm for the reaction-diffusion master equation
title_sort hierarchical algorithm for the reaction-diffusion master equation
topic ARTICLES
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6964990/
https://www.ncbi.nlm.nih.gov/pubmed/31968960
http://dx.doi.org/10.1063/1.5095075
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