Modelling surface tension in binary and ternary systems

Risto Pajarre, Karri Penttilä, Pertti Koukkari, Joonho Lee, Toshihiro Tanaka

Research output: Chapter in Book/Report/Conference proceedingConference article in proceedingsScientific

Abstract

A thermodynamic model for calculating surface tension has been implemented using a standard Gibbs energy minimizing software, ChemSheet.The surface is modelled as a monolayer phase, and surface tension values and the composition of the surface layer are is received using the model in a single equilibrium calculation.In the model, surface area is considered a component of the system and the corresponding calculated chemical potential is directly proportional to the surface tension of the mixture.The results are equivalent to with those of the commonly used Butler model and in a good agreement with experimental values.The model can handle mixtures of multiple components and any non-ideal mixture phase data compatible with the ChemSheet (ChemApp/ChemSage) data format, while the thermodynamic excess energy equations for the surface phase can be adjusted in the model based on theoretical and empirical considerations for the surface phase interactions. Model cases include binary and ternary metal alloys.
Original languageEnglish
Title of host publicationApplied Material Research at VTT
Subtitle of host publicationSymposium on Applied Materials
Place of PublicationEspoo
PublisherVTT Technical Research Centre of Finland
Pages257-267
ISBN (Electronic)951-38-6312-3
ISBN (Print)951-38-6311-5
Publication statusPublished - 2006
MoE publication typeB3 Non-refereed article in conference proceedings
EventInternal Symposium on Applied Materials - Espoo, Finland
Duration: 8 Jun 20068 Jun 2006

Publication series

NameVTT Symposium
PublisherVTT
Number244
ISSN (Print)0357-9387
ISSN (Electronic)1455-0873

Conference

ConferenceInternal Symposium on Applied Materials
CountryFinland
CityEspoo
Period8/06/068/06/06

Fingerprint

ternary systems
interfacial tension
thermodynamics
format
surface layers
computer programs
energy
metals
interactions

Cite this

Pajarre, R., Penttilä, K., Koukkari, P., Lee, J., & Tanaka, T. (2006). Modelling surface tension in binary and ternary systems. In Applied Material Research at VTT: Symposium on Applied Materials (pp. 257-267). Espoo: VTT Technical Research Centre of Finland. VTT Symposium, No. 244
Pajarre, Risto ; Penttilä, Karri ; Koukkari, Pertti ; Lee, Joonho ; Tanaka, Toshihiro. / Modelling surface tension in binary and ternary systems. Applied Material Research at VTT: Symposium on Applied Materials. Espoo : VTT Technical Research Centre of Finland, 2006. pp. 257-267 (VTT Symposium; No. 244).
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abstract = "A thermodynamic model for calculating surface tension has been implemented using a standard Gibbs energy minimizing software, ChemSheet.The surface is modelled as a monolayer phase, and surface tension values and the composition of the surface layer are is received using the model in a single equilibrium calculation.In the model, surface area is considered a component of the system and the corresponding calculated chemical potential is directly proportional to the surface tension of the mixture.The results are equivalent to with those of the commonly used Butler model and in a good agreement with experimental values.The model can handle mixtures of multiple components and any non-ideal mixture phase data compatible with the ChemSheet (ChemApp/ChemSage) data format, while the thermodynamic excess energy equations for the surface phase can be adjusted in the model based on theoretical and empirical considerations for the surface phase interactions. Model cases include binary and ternary metal alloys.",
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Pajarre, R, Penttilä, K, Koukkari, P, Lee, J & Tanaka, T 2006, Modelling surface tension in binary and ternary systems. in Applied Material Research at VTT: Symposium on Applied Materials. VTT Technical Research Centre of Finland, Espoo, VTT Symposium, no. 244, pp. 257-267, Internal Symposium on Applied Materials, Espoo, Finland, 8/06/06.

Modelling surface tension in binary and ternary systems. / Pajarre, Risto; Penttilä, Karri; Koukkari, Pertti; Lee, Joonho; Tanaka, Toshihiro.

Applied Material Research at VTT: Symposium on Applied Materials. Espoo : VTT Technical Research Centre of Finland, 2006. p. 257-267 (VTT Symposium; No. 244).

Research output: Chapter in Book/Report/Conference proceedingConference article in proceedingsScientific

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T1 - Modelling surface tension in binary and ternary systems

AU - Pajarre, Risto

AU - Penttilä, Karri

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AU - Lee, Joonho

AU - Tanaka, Toshihiro

PY - 2006

Y1 - 2006

N2 - A thermodynamic model for calculating surface tension has been implemented using a standard Gibbs energy minimizing software, ChemSheet.The surface is modelled as a monolayer phase, and surface tension values and the composition of the surface layer are is received using the model in a single equilibrium calculation.In the model, surface area is considered a component of the system and the corresponding calculated chemical potential is directly proportional to the surface tension of the mixture.The results are equivalent to with those of the commonly used Butler model and in a good agreement with experimental values.The model can handle mixtures of multiple components and any non-ideal mixture phase data compatible with the ChemSheet (ChemApp/ChemSage) data format, while the thermodynamic excess energy equations for the surface phase can be adjusted in the model based on theoretical and empirical considerations for the surface phase interactions. Model cases include binary and ternary metal alloys.

AB - A thermodynamic model for calculating surface tension has been implemented using a standard Gibbs energy minimizing software, ChemSheet.The surface is modelled as a monolayer phase, and surface tension values and the composition of the surface layer are is received using the model in a single equilibrium calculation.In the model, surface area is considered a component of the system and the corresponding calculated chemical potential is directly proportional to the surface tension of the mixture.The results are equivalent to with those of the commonly used Butler model and in a good agreement with experimental values.The model can handle mixtures of multiple components and any non-ideal mixture phase data compatible with the ChemSheet (ChemApp/ChemSage) data format, while the thermodynamic excess energy equations for the surface phase can be adjusted in the model based on theoretical and empirical considerations for the surface phase interactions. Model cases include binary and ternary metal alloys.

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Pajarre R, Penttilä K, Koukkari P, Lee J, Tanaka T. Modelling surface tension in binary and ternary systems. In Applied Material Research at VTT: Symposium on Applied Materials. Espoo: VTT Technical Research Centre of Finland. 2006. p. 257-267. (VTT Symposium; No. 244).