A new optimization routine for chemsage

E. Königsberger; G. Eriksson

doi:10.1016/0364-5916(95)00021-6

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Journal article

Peer reviewed

A new optimization routine for chemsage

E. Königsberger and G. Eriksson

Calphad, Vol.19(2), pp.207-214

1995

DOI: https://doi.org/10.1016/0364-5916(95)00021-6

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Abstract

An optimization routine has been incorporated into ChemSage, a software package for Gibbs-energy minimization calculations. Standard Gibbs energies, excess Gibbs functions, and molar volume data can be optimized with regard to several types of experimental information, e.g., phase equilibria, activities, calorimetric, potentiometric, and density data. Parameters for all available solution models in ChemSage can be simultaneously adjusted. The Bayesian estimation technique employed enables the user to provide a priori information for the desired parameters. Examples showing the versatility of the program will be demonstrated.

Details

Title: A new optimization routine for chemsage
Authors/Creators: E. Königsberger (Author/Creator) - Montanuniversität Leoben
G. Eriksson (Author/Creator) - RWTH Aachen University
Publication Details: Calphad, Vol.19(2), pp.207-214
Publisher: Elsevier Ltd
Identifiers: 991005542624007891
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Journal article
Note: Presented at CALPHAD XXII, Barcelona, Spain, 16 - 21 May 1993

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Collaboration types: International collaboration
Citation topics: 2 Chemistry; 2.89 Ionic, Molecular & Complex Liquids; 2.89.462 Excess Molar Volumes
Web Of Science research areas: Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Thermodynamics
ESI research areas: Materials Science