Cargando…

Thermodynamically Consistent Models for Coupled Bulk and Surface Dynamics

We present a constructive paradigm to derive thermodynamically consistent models coupling the bulk and surface dynamics hierarchically following the generalized Onsager principle. In the model, the bulk and surface thermodynamical variables are allowed to be different and the free energy of the mode...

Descripción completa

Detalles Bibliográficos
Autores principales: Jing, Xiaobo, Wang, Qi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9689322/
https://www.ncbi.nlm.nih.gov/pubmed/36421538
http://dx.doi.org/10.3390/e24111683
_version_ 1784836503094951936
author Jing, Xiaobo
Wang, Qi
author_facet Jing, Xiaobo
Wang, Qi
author_sort Jing, Xiaobo
collection PubMed
description We present a constructive paradigm to derive thermodynamically consistent models coupling the bulk and surface dynamics hierarchically following the generalized Onsager principle. In the model, the bulk and surface thermodynamical variables are allowed to be different and the free energy of the model comprises the bulk, surface, and coupling energy, which can be weakly or strongly non-local. We illustrate the paradigm using a phase field model for binary materials and show that the model includes the existing thermodynamically consistent ones for the binary material system in the literature as special cases. In addition, we present a set of such phase field models for a few selected mobility operators and free energies to show how boundary dynamics impart changes to bulk dynamics and vice verse. As an example, we show numerically how reactive transport on the boundary impacts the dynamics in the bulk using a reactive transport model for binary reactive fluids by adopting a structure-preserving algorithm to solve the model equations in a rectangular domain.
format Online
Article
Text
id pubmed-9689322
institution National Center for Biotechnology Information
language English
publishDate 2022
publisher MDPI
record_format MEDLINE/PubMed
spelling pubmed-96893222022-11-25 Thermodynamically Consistent Models for Coupled Bulk and Surface Dynamics Jing, Xiaobo Wang, Qi Entropy (Basel) Article We present a constructive paradigm to derive thermodynamically consistent models coupling the bulk and surface dynamics hierarchically following the generalized Onsager principle. In the model, the bulk and surface thermodynamical variables are allowed to be different and the free energy of the model comprises the bulk, surface, and coupling energy, which can be weakly or strongly non-local. We illustrate the paradigm using a phase field model for binary materials and show that the model includes the existing thermodynamically consistent ones for the binary material system in the literature as special cases. In addition, we present a set of such phase field models for a few selected mobility operators and free energies to show how boundary dynamics impart changes to bulk dynamics and vice verse. As an example, we show numerically how reactive transport on the boundary impacts the dynamics in the bulk using a reactive transport model for binary reactive fluids by adopting a structure-preserving algorithm to solve the model equations in a rectangular domain. MDPI 2022-11-17 /pmc/articles/PMC9689322/ /pubmed/36421538 http://dx.doi.org/10.3390/e24111683 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 Article
Jing, Xiaobo
Wang, Qi
Thermodynamically Consistent Models for Coupled Bulk and Surface Dynamics
title Thermodynamically Consistent Models for Coupled Bulk and Surface Dynamics
title_full Thermodynamically Consistent Models for Coupled Bulk and Surface Dynamics
title_fullStr Thermodynamically Consistent Models for Coupled Bulk and Surface Dynamics
title_full_unstemmed Thermodynamically Consistent Models for Coupled Bulk and Surface Dynamics
title_short Thermodynamically Consistent Models for Coupled Bulk and Surface Dynamics
title_sort thermodynamically consistent models for coupled bulk and surface dynamics
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9689322/
https://www.ncbi.nlm.nih.gov/pubmed/36421538
http://dx.doi.org/10.3390/e24111683
work_keys_str_mv AT jingxiaobo thermodynamicallyconsistentmodelsforcoupledbulkandsurfacedynamics
AT wangqi thermodynamicallyconsistentmodelsforcoupledbulkandsurfacedynamics