Reactive [Formula presented]-species Cahn–Hilliard system: A thermodynamically-consistent model for reversible chemical reactions

S. P. Clavijo; A. F. Sarmiento; L. F.R. Espath; L. Dalcin; A. M.A. Cortes; V. M. Calo

doi:10.1016/j.cam.2018.10.007

Reactive [Formula presented]-species Cahn–Hilliard system: A thermodynamically-consistent model for reversible chemical reactions

S. P. Clavijo, A. F. Sarmiento, L. F.R. Espath^*, L. Dalcin, A. M.A. Cortes, V. M. Calo

^*Corresponding author for this work

Computer, Electrical and Mathematical Sciences and Engineering

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

We introduce a multicomponent Cahn–Hilliard system with multiple reversible chemical reactions. We derive the conservation laws of the multicomponent system within the thermodynamical constraints. Furthermore, we consider multiple chemical reactions based on the mass action law. This coupling reproduces phase separation under spinodal decomposition as a chemical reaction between the species takes place. Finally, we perform a numerical simulation to show the robustness of the model as well as the resulting patterns.

Original language	English (US)
Pages (from-to)	143-154
Number of pages	12
Journal	Journal of Computational and Applied Mathematics
Volume	350
DOIs	https://doi.org/10.1016/j.cam.2018.10.007
State	Published - Apr 2019

Bibliographical note

Publisher Copyright:
© 2018 Elsevier B.V.

Keywords

Chemical reactions
Isogeometric analysis
Multicomponent Cahn–Hilliard
Spinodal decomposition

ASJC Scopus subject areas

Computational Mathematics
Applied Mathematics

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10.1016/j.cam.2018.10.007

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title = "Reactive [Formula presented]-species Cahn–Hilliard system: A thermodynamically-consistent model for reversible chemical reactions",

abstract = "We introduce a multicomponent Cahn–Hilliard system with multiple reversible chemical reactions. We derive the conservation laws of the multicomponent system within the thermodynamical constraints. Furthermore, we consider multiple chemical reactions based on the mass action law. This coupling reproduces phase separation under spinodal decomposition as a chemical reaction between the species takes place. Finally, we perform a numerical simulation to show the robustness of the model as well as the resulting patterns.",

keywords = "Chemical reactions, Isogeometric analysis, Multicomponent Cahn–Hilliard, Spinodal decomposition",

author = "Clavijo, {S. P.} and Sarmiento, {A. F.} and Espath, {L. F.R.} and L. Dalcin and Cortes, {A. M.A.} and Calo, {V. M.}",

note = "Publisher Copyright: {\textcopyright} 2018 Elsevier B.V.",

year = "2019",

month = apr,

doi = "10.1016/j.cam.2018.10.007",

language = "English (US)",

volume = "350",

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T1 - Reactive [Formula presented]-species Cahn–Hilliard system

T2 - A thermodynamically-consistent model for reversible chemical reactions

AU - Clavijo, S. P.

AU - Sarmiento, A. F.

AU - Espath, L. F.R.

AU - Dalcin, L.

AU - Cortes, A. M.A.

AU - Calo, V. M.

PY - 2019/4

Y1 - 2019/4

N2 - We introduce a multicomponent Cahn–Hilliard system with multiple reversible chemical reactions. We derive the conservation laws of the multicomponent system within the thermodynamical constraints. Furthermore, we consider multiple chemical reactions based on the mass action law. This coupling reproduces phase separation under spinodal decomposition as a chemical reaction between the species takes place. Finally, we perform a numerical simulation to show the robustness of the model as well as the resulting patterns.

AB - We introduce a multicomponent Cahn–Hilliard system with multiple reversible chemical reactions. We derive the conservation laws of the multicomponent system within the thermodynamical constraints. Furthermore, we consider multiple chemical reactions based on the mass action law. This coupling reproduces phase separation under spinodal decomposition as a chemical reaction between the species takes place. Finally, we perform a numerical simulation to show the robustness of the model as well as the resulting patterns.

KW - Chemical reactions

KW - Isogeometric analysis

KW - Multicomponent Cahn–Hilliard

KW - Spinodal decomposition

UR - http://www.scopus.com/inward/record.url?scp=85055914232&partnerID=8YFLogxK

U2 - 10.1016/j.cam.2018.10.007

DO - 10.1016/j.cam.2018.10.007

M3 - Article

AN - SCOPUS:85055914232

SN - 0377-0427

VL - 350

SP - 143

EP - 154

JO - Journal of Computational and Applied Mathematics

JF - Journal of Computational and Applied Mathematics

ER -

Reactive [Formula presented]-species Cahn–Hilliard system: A thermodynamically-consistent model for reversible chemical reactions

Abstract

Bibliographical note

Keywords

ASJC Scopus subject areas

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