Thermodata

Cleverley, J.S. and Benning, L.G. (2003) From thermodata to models a case study for arsenic in geothermal systems. Abstracts with Programs. The Geological Society of America, 35(6), 47. 

Turnbull, A.G. and Wadsley, M.W. (1984) Thermodynamic modelling of metallurgical processes by the CSIRO-SGTE THERMODATA system. In Proceedings of the Symposium on Extractive Metallurgy. Australian Institute of Mining and Metallurgy, Melbourne, pp. 79-114. 

The other approach, which so far has had the greater practical impact, is primarily empirical. The CALPHAD (from CALcnlated PHAse Diagrams) approach was pioneered by L. Kaufman, a more recent presentation is by Saunders and Miodownik The work of the CALPHAD group focuses on calculations based on thermochemical data such as those compiled by the Scientific Group Thermodata Europe (SGTE), the ASM NBS AUoy Phase Data Activity, PHACOMP (see above), and CALPHAD itself, but also uses the results of ab initio structural energy calcnlations for elements and compounds as these become available. 

Gibbs Energy Minimizer (GEMINI2), THERMODATA, Grenoble, Erance, 1994. 

Scientific Group Thermodata Europe (SGTE), available on line from THERMODATA, BP 66 E-38402 Saint Martin d HeRes, Prance and Royal Institute of Technology, S-10044, Stockholm, Sweden. 

Data are taken from SGTE databases. The Scientific Group Thermodata Europe (SGTE) is a consortium of seven European centres engaged in the critical assessment and compilation of thermodynamic data for inorganic and metallurgical substances of all types. 

SGTE Pure Substance Database. 1996 Version, Scientific Group Thermodata Europe. 

Scientific Group Thermodata Europe, Grenoble Campus, 1001 Avenue Centrale, BP66,... 

Green et al. s Thermodata generator within RMG - Reaction Mechanism Generator [88]... 

Frenkel M, Chirico RD, Diky V, Yan X, Dong Q, Muzny C (2005) ThermoData engine (TDE) software implementation of the dynamic data evaluation concept. J Chem Inf Model 45(4) 816-838... 

Frenkel, M., Chirico, R. D., Diky, V. V., Kazakov, A., and Muzny, C. D., ThermoData Engine, NIST Standard Reference Database 103b, Version 5.0 (Pure Compounds, Binary Mixtures, and Chemical Reactions, TDE-SOURCE Version 5.1), National Institute of Standards and Technology, Gaithersburg, MD - Boulder, CO, 2010, . 

D., ThermoData Engine. NIST Standard Reference Database 103b, Version 4.0 (Pure Compounds, Binary Mixtures, and Chemical 44. Reactions, TDE-SOURCE Version 4.3), National Institute of Standards 45. 

These tables provide critically evaluated properties and sources of experimental data for fatty acid methyl esters and ethyl esters found in biofuels. All listed property values are based on experimental results reported in Refs. 1 to 103. Critical evrJuation was carried out dynamically with the NIST ThermoData Engine (TDE) software (Ref. 104). The software algorithms have been described in the literature (see Refs. 105 to 110). 

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