Thermochemical Data and Software for the Optimization of Processes and Materials.

概要

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Computer assisted thermochemistry is nowadays a tool that can be applied in many fields. Provided the thermochemical data, i. e. the Gibbs energy as function of temperature, and for solution phases also of composition, are known for all possible phases of a chemical system, the Gibbs energy minimization techniques available today allow rapid and reliable calculation of complex equilibrium states. Several applications of the program Chem Sage are discussed to give a better understanding of the general scope of computer assisted thermochemistry. The examples cover such different cases as salt production from brines, combustion equilibria with heat balances, the avoidance of clogging problems in continuous casting of steels and the optimization of hard-facing alloy.
日本熱測定学会の論文