Volume 11, no. 1Pages 84 - 94

Software TeDy for Thermodynamical Modelling

I.V. Peshkichev, I.R. Makeyeva, O.V. Shults, V.Yu. Pugachev, V.G. Dubosarskiy, A.E. Paukova, O.V. Kuznetsova, L.N. Darina, A.A. Bochkareva
To complete the tasks of thermodynamic modelling, Russian Federal Nuclear Center – Zababakhin All Russia Research Institute of Technical Physics, Snezhinsk, Russian Federation develops a software package to compute the chemical-equilibrium composition in multicomponent multiphase systems, the changes in thermodynamic functions of specific chemical reactions, the phase diagrams of multiphase systems, and to provide access to the thermodynamics database. The function of the equilibrium computation is based on the stoichiometric method used for computation of the system total Gibbs energy as a function of the reaction coordinates. Coordinates of the minimum are computed by one of
numerical optimization techniques. The values of the reaction coordinates corresponding to the minimum Gibbs energy are used to determine the equilibrium material composition. The thermodynamic functions of specific reactions are calculated from Hess law. The software database allows one to store, view, and extract the data on thermodynamic properties of substances and other data required for computations. The software package TeDy is aimed at application in the design and optimization of a wide range of chemical engineering processes, investigation and evaluation of various physical and chemical systems behaviour. The software package was successfully used to model the key production processes of the closed nuclear fuel cycle.
Full text
thermodynamical modeling; chemical equilibrium; Gibbs energy; software package; polyphase system.
1. Bochkareva A.A., Shults O.V., Peshkichev I.V. et all [Software Package for Thermodynamical Modelling]. Trudy 5 Mezhdunarodnoy konferentsii po himicheskoy tehnologii [5-th International Conference on Applied Chemistry]. Volgograd: VolgSTU, vol. 3, 2016, pp. 370-372. (in Russian)
2. Gill F., Murray U., Right M. Practical Optimization. Bingley, Emerald Group Publishing Limited, 1985.
3. Himmelblau D. Application Nonlinear Programming. N.Y., McGraw-Hill, 1975.
4. Kress V.C. On the Mathematics of Associated Solutions. American Journal of Science, 2003, vol. 303, no. 8, pp. 708-722. DOI: 10.2475/ajs.303.8.708
5. Barin I. Thermochemical Data of Pure Substances. Weinheim, VCH, 1995. DOI: 10.1002/9783527619825