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Stochastic Hydrodynamics of Complex Fluids: Discretisation and Entropy Production

Many complex fluids can be described by continuum hydrodynamic field equations, to which noise must be added in order to capture thermal fluctuations. In almost all cases, the resulting coarse-grained stochastic partial differential equations carry a short-scale cutoff, which is also reflected in nu...

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Autores principales: Cates, Michael E., Fodor, Étienne, Markovich, Tomer, Nardini, Cesare, Tjhung, Elsen
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8870959/
https://www.ncbi.nlm.nih.gov/pubmed/35205548
http://dx.doi.org/10.3390/e24020254
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author Cates, Michael E.
Fodor, Étienne
Markovich, Tomer
Nardini, Cesare
Tjhung, Elsen
author_facet Cates, Michael E.
Fodor, Étienne
Markovich, Tomer
Nardini, Cesare
Tjhung, Elsen
author_sort Cates, Michael E.
collection PubMed
description Many complex fluids can be described by continuum hydrodynamic field equations, to which noise must be added in order to capture thermal fluctuations. In almost all cases, the resulting coarse-grained stochastic partial differential equations carry a short-scale cutoff, which is also reflected in numerical discretisation schemes. We draw together our recent findings concerning the construction of such schemes and the interpretation of their continuum limits, focusing, for simplicity, on models with a purely diffusive scalar field, such as ‘Model B’ which describes phase separation in binary fluid mixtures. We address the requirement that the steady-state entropy production rate (EPR) must vanish for any stochastic hydrodynamic model in a thermal equilibrium. Only if this is achieved can the given discretisation scheme be relied upon to correctly calculate the nonvanishing EPR for ‘active field theories’ in which new terms are deliberately added to the fluctuating hydrodynamic equations that break detailed balance. To compute the correct probabilities of forward and time-reversed paths (whose ratio determines the EPR), we must make a careful treatment of so-called ‘spurious drift’ and other closely related terms that depend on the discretisation scheme. We show that such subtleties can arise not only in the temporal discretisation (as is well documented for stochastic ODEs with multiplicative noise) but also from spatial discretisation, even when noise is additive, as most active field theories assume. We then review how such noise can become multiplicative via off-diagonal couplings to additional fields that thermodynamically encode the underlying chemical processes responsible for activity. In this case, the spurious drift terms need careful accounting, not just to evaluate correctly the EPR but also to numerically implement the Langevin dynamics itself.
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spelling pubmed-88709592022-02-25 Stochastic Hydrodynamics of Complex Fluids: Discretisation and Entropy Production Cates, Michael E. Fodor, Étienne Markovich, Tomer Nardini, Cesare Tjhung, Elsen Entropy (Basel) Review Many complex fluids can be described by continuum hydrodynamic field equations, to which noise must be added in order to capture thermal fluctuations. In almost all cases, the resulting coarse-grained stochastic partial differential equations carry a short-scale cutoff, which is also reflected in numerical discretisation schemes. We draw together our recent findings concerning the construction of such schemes and the interpretation of their continuum limits, focusing, for simplicity, on models with a purely diffusive scalar field, such as ‘Model B’ which describes phase separation in binary fluid mixtures. We address the requirement that the steady-state entropy production rate (EPR) must vanish for any stochastic hydrodynamic model in a thermal equilibrium. Only if this is achieved can the given discretisation scheme be relied upon to correctly calculate the nonvanishing EPR for ‘active field theories’ in which new terms are deliberately added to the fluctuating hydrodynamic equations that break detailed balance. To compute the correct probabilities of forward and time-reversed paths (whose ratio determines the EPR), we must make a careful treatment of so-called ‘spurious drift’ and other closely related terms that depend on the discretisation scheme. We show that such subtleties can arise not only in the temporal discretisation (as is well documented for stochastic ODEs with multiplicative noise) but also from spatial discretisation, even when noise is additive, as most active field theories assume. We then review how such noise can become multiplicative via off-diagonal couplings to additional fields that thermodynamically encode the underlying chemical processes responsible for activity. In this case, the spurious drift terms need careful accounting, not just to evaluate correctly the EPR but also to numerically implement the Langevin dynamics itself. MDPI 2022-02-09 /pmc/articles/PMC8870959/ /pubmed/35205548 http://dx.doi.org/10.3390/e24020254 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Review
Cates, Michael E.
Fodor, Étienne
Markovich, Tomer
Nardini, Cesare
Tjhung, Elsen
Stochastic Hydrodynamics of Complex Fluids: Discretisation and Entropy Production
title Stochastic Hydrodynamics of Complex Fluids: Discretisation and Entropy Production
title_full Stochastic Hydrodynamics of Complex Fluids: Discretisation and Entropy Production
title_fullStr Stochastic Hydrodynamics of Complex Fluids: Discretisation and Entropy Production
title_full_unstemmed Stochastic Hydrodynamics of Complex Fluids: Discretisation and Entropy Production
title_short Stochastic Hydrodynamics of Complex Fluids: Discretisation and Entropy Production
title_sort stochastic hydrodynamics of complex fluids: discretisation and entropy production
topic Review
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8870959/
https://www.ncbi.nlm.nih.gov/pubmed/35205548
http://dx.doi.org/10.3390/e24020254
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