CALPHAD aqueous solution model based on the BET approach

General theory

Research output: Contribution to journalArticleScientificpeer-review

2 Citations (Scopus)

Abstract

The Brunauer–Emmett–Teller (BET) model for adsorption has found extensive use in modelling of adsorption, surfaces and concentrated solutions. We present here a Gibbs energy minimiser based application of a BET and related GAB model, implemented using the ChemApp program library via ChemSheet. The basic model is constructed using solely ideal mixture phases. The use of a free energy minimiser readily enables various extensions, such as multicomponent adsorption and interactions between lattice sites. While the method presented is applicable to BET model problems in general, the emphasis in this work is on applications related to concentrated aqueous solutions.

Original languageEnglish
Pages (from-to)1-5
Number of pages5
JournalCalphad: Computer Coupling of Phase Diagrams and Thermochemistry
Volume63
DOIs
Publication statusPublished - 1 Dec 2018
MoE publication typeA1 Journal article-refereed

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Adsorption
Gibbs free energy
Free energy

Keywords

  • Adsorption
  • BET model
  • Concentrated electrolyte solutions
  • Free energy minimisation
  • GAB isotherm

Cite this

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title = "CALPHAD aqueous solution model based on the BET approach: General theory",
abstract = "The Brunauer–Emmett–Teller (BET) model for adsorption has found extensive use in modelling of adsorption, surfaces and concentrated solutions. We present here a Gibbs energy minimiser based application of a BET and related GAB model, implemented using the ChemApp program library via ChemSheet. The basic model is constructed using solely ideal mixture phases. The use of a free energy minimiser readily enables various extensions, such as multicomponent adsorption and interactions between lattice sites. While the method presented is applicable to BET model problems in general, the emphasis in this work is on applications related to concentrated aqueous solutions.",
keywords = "Adsorption, BET model, Concentrated electrolyte solutions, Free energy minimisation, GAB isotherm",
author = "Risto Pajarre and Pertti Koukkari",
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CALPHAD aqueous solution model based on the BET approach : General theory. / Pajarre, Risto; Koukkari, Pertti.

In: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, Vol. 63, 01.12.2018, p. 1-5.

Research output: Contribution to journalArticleScientificpeer-review

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AB - The Brunauer–Emmett–Teller (BET) model for adsorption has found extensive use in modelling of adsorption, surfaces and concentrated solutions. We present here a Gibbs energy minimiser based application of a BET and related GAB model, implemented using the ChemApp program library via ChemSheet. The basic model is constructed using solely ideal mixture phases. The use of a free energy minimiser readily enables various extensions, such as multicomponent adsorption and interactions between lattice sites. While the method presented is applicable to BET model problems in general, the emphasis in this work is on applications related to concentrated aqueous solutions.

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