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Computing multi-species chemical equilibrium with an algorithm based on the reaction extents
Technical University of Denmark, Denmark.
Technical University of Denmark, Denmark.
Technical University of Denmark, Denmark.
University of Lisbon, Portugal.
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2013 (English)In: Computers and Chemical Engineering, ISSN 0098-1354, E-ISSN 1873-4375, Vol. 58, 135-143 p.Article in journal (Refereed) Published
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Abstract [en]

A mathematical model for the solution of a set of chemical equilibrium equations in a multi-species and multiphase chemical system is described. The computer-aid solution of model is achieved by means of a Newton-Raphson method enhanced with a line-search scheme, which deals with the non-negative constrains. The residual function, representing the distance to the equilibrium, is defined from the chemical potential (or Gibbs energy) of the chemical system. Local minimums are potentially avoided by the prioritization of the aqueous reactions with respect to the heterogeneous reactions. The formation and release of gas bubbles is taken into account in the model, limiting the concentration of volatile aqueous species to a maximum value, given by the gas solubility constant.The reaction extents are used as state variables for the numerical method. As a result, the accepted solution satisfies the charge and mass balance equations and the model is fully compatible with general reactive transport models. © 2013 Elsevier Ltd.

Place, publisher, year, edition, pages
2013. Vol. 58, 135-143 p.
Keyword [en]
Mathematical models, Newton-Raphson method
National Category
Civil Engineering
Research subject
Technology (byts ev till Engineering), Civil engineering
Identifiers
URN: urn:nbn:se:lnu:diva-48700DOI: 10.1016/j.compchemeng.2013.06.013OAI: oai:DiVA.org:lnu-48700DiVA: diva2:893430
Available from: 2016-01-12 Created: 2016-01-12 Last updated: 2016-02-12Bibliographically approved

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CiteExportLink to record
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Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf