ИСТИНА

Thermodynamic modeling is widely used now for theoretical investigation of equilibrium composition and properties of complex chemically reacting systems. Theoretical foundations for such a modeling were laid by J. Gibbs in XIX century, but only accumulation of thermochemical data, development and wide spread of computers make it possible to use the Gibbs approach for solving the practical problems. First computer-oriented algorithms for the calculation of complex chemical equilibrium were developed in 1940-1950 years, but the problem of chemical equilibrium calculation is so complicated that new algorithms and programs for its solution still appear. One of the problems of chemical equilibrium calculation is the complexity of thermodynamic model. Even the simple thermodynamic model of methane in air combustion may require information on thermodynamic properties of more than 200 substances – potential combustion products. That is why a database on thermodynamic properties of pure substances is a necessary part of thermodynamic modeling software package. In our presentation we briefly describe some popular in Russian Federation computer programs and databases for the thermodynamic modeling of complex chemical equilibrium. Among them are TERRA, developed by Boris Trusov, professor of Bauman Moscow Technical State University, IVTANTHERMO for Windows developed in Glushko Thermocenter of Russian Academy of Sciences. There are two kinds of software packages for thermodynamic modeling, namely specialized programs and relatively universal programs. The difference is often rather subtle. Specialized programs as one can expect often are designed to solve only one class of problems and do it well. General purpose programs use only simple models such as ideal gas equation of state and ideal solution model, but they can be applied in many branches of science and industry. Both TERRA and IVATANTHERMO for Windows are general purpose software tools. Database IVTANTHERMO is the result of a long term project on development of the reference book on thermodynamic properties of individual (pure) substances, similar to NIST-JANAF thermochemical tables.