Thermodynamic calculations of chemical solubilities of gases in oxide melts and glasses

The Reddy-Blander thermodynamic model for calculating sulfide solubilities in oxide melts and glasses has been modified and extended to predict a priori solubilities of sulfide, sulfate, phosphate, carbonate and halides in multicomponent oxide melts and glasses, from a knowledge of the thermodynamic activities of the basic component oxides (SiO₂, Na₂O, K₂O, CaO, etc.), in most cases with no adjustable parameters. Agreement with measured solubilities is within or nearly within experimental uncertainties over wide ranges of composition in two-, three-, four- and five-component melts and glasses. Particularly good agreement is obtained for the dissolution of sulfur, SO₂ and SO₃ as sulfate. The oxide activities used in the computations are calculated from a database of model parameters obtained by optimizing thermodynamic and phase equilibrium data for oxide Systems. Sulfide, sulfate, phosphate, carbonate and halides as solutes have now been included in this database. Software for Gibbs energy minimization with automatic access to this and other databases permits the calculation of solubilides in multicomponent oxide melts and glasses in equilibrium with other phases such as gases, molten salts, solids and metals, and can be useful to model evaporation processes and bubble formation

Thermodynamic assessment of the Ge-Si-O-Cl-H system

An assessed thermodynamic dataset for the Ge-Si-O-Cl- H system useful for application in the glass fiber industry is presented. The focus of the work is on the germanium-bearing species. Taking into account the available vapor pressure measurements on the Ge-O , Ge-Cl, Ge-Cl-H , and Ge-O-Cl Systems, modifications have been made to the recommended data for the important oxide and halide species. The GeO2-SiO2 and GeCl4-SiCl4 binary systems have been thermodynamically optimized using simple models. The current dataset, when combined with the data from the FactSage™ database for the other required species/phases, can be used to make useful calculations of glass vapor equilibria pertinent to the manufacture of germanium-doped silica glass fibers using vapor deposition methods

Assessing corrosion in oil refining and petrochemical processing

This paper summarizes the development of an information system used to manage corrosion of metals and alloys by high temperature gases found in many different oil refining, petrochemical, power generation, and chemical processes. The database currently represents about 7.9 million h of exposure time for about 5,500 tests with 89 commercial alloys for a temperature range of 200 – 1,200 °C. The system manages corrosion data from well-defined exposures and determines corrosion product stabilities. New models used in the analysis of thermochemical data for the Fe-Ni-CrCo-C-O-S-N-H system are being compiled. All known phases based upon combinations of the elements have been analyzed to allow complete assessments of corrosion product stabilities. Use of these data allows prediction of stable corrosion products and hence identification of the possible dominant corrosion mechanisms. The system has the potential to be used in corrosion research, alloy development, failure analysis, lifetime prediction, and process operations evaluations. The corrosion mechanisms emphasized are oxidation, sulfidation, sulfidation/oxidation, and carburization

FactSage thermochemical software and databases, 2010–2016

The FactSage computer package consists of a series of information, calculation and manipulation modules that enable one to access and manipulate compound and solution databases. With the various modules running under Microsoft Windows® one can perform a wide variety of thermochemical calculations and generate tables, graphs and figures of interest to chemical and physical metallurgists, chemical engineers, corrosion engineers, inorganic chemists, geochemists, ceramists, electrochemists, environmentalists, etc. This paper presents a summary of the developments in the FactSage thermochemical software and databases during the last six years. Particular emphasis is placed on the new databases and developments in calculating and manipulating phase diagrams

Thermodynamic modeling of sulfur dissolved in molten oxide slags

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Multicomponent Phase Diagram Calculations and Optimized Thermodynamic Databases

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Modeling Shrot-Range Ordering and Clustering in Liquid Solutions

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Modeling Short-Range Ordering

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A Thermodynamic Model and Database for Gaseous Species Dissolved in Molten Multicomponent Slags

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