CALPHAD aqueous solution model based on the BET approach: General theory

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 b...

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Bibliographic Details
Published in:Calphad 2018-12, Vol.63, p.1-5
Main Authors: Pajarre, Risto, Koukkari, Pertti
Format: Article
Language:English
Subjects:
Adsorption
Aqueous solutions
BET model
Computer simulation
Concentrated electrolyte solutions
Free energy
Free energy minimisation
GAB isotherm
Lattice sites
Mathematical models
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Summary: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. •BET and GAB adsorption models applied in a common free energy minimiser.•Basic model can be constructed using solely ideal mixture phases.•Potential for various modifications by using non ideal phase models with the same basic structure.
ISSN:0364-5916
1873-2984
DOI:10.1016/j.calphad.2018.06.007