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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...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
AIP Publishing LLC
2020
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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. |
format | Online Article Text |
id | pubmed-6964990 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | AIP Publishing LLC |
record_format | MEDLINE/PubMed |
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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