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Pure Appl. Chem., 2011, Vol. 83, No. 5, pp. 1031-1044

Published online 2011-04-04

Computational thermodynamics: A mature scientific tool for industry and academia

Klaus Hack

GTT Technologies, Kaiserstrasse 100, D-52134 Herzogenrath, Germany

Abstract: The paper gives an overview of the general theoretical background of computational thermochemistry as well as recent developments in the field, showing special application cases for real world problems. The established way of applying computational thermodynamics is the use of so-called integrated thermodynamic databank systems (ITDS). A short overview of the capabilities of such an ITDS is given using FactSage as an example. However, there are many more applications that go beyond the closed approach of an ITDS. With advanced algorithms it is possible to include explicit reaction kinetics as an additional constraint into the method of complex equilibrium calculations. Furthermore, a method of interlinking a small number of local equilibria with a system of materials and energy streams has been developed which permits a thermodynamically based approach to process modeling which has proven superior to detailed high-resolution computational fluid dynamic models in several cases. Examples for such highly developed applications of computational thermodynamics will be given. The production of metallurgical grade silicon from silica and carbon will be used to demonstrate the application of several calculation methods up to a full process model.