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Vestnik YuUrGU. Ser. Mat. Model. Progr., 2018, Volume 11, Issue 1, Pages 84–94 (Mi vyuru420)  

Programming & Computer Software

Software TeDy for thermodynamical modelling

I. V. Peshkicheva, I. R. Makeyevaab, O. V. Shultsa, V. Yu. Pugacheva, V. G. Dubosarskiya, A. E. Paukovaa, O. V. Kuznetsovaa, L. N. Darinaa, A. A. Bochkarevaa

a Russian Federal Nuclear Center — Zababakhin All Russia Research Institute of Technical Physics, Snezhinsk, Russian Federation
b South Ural State University, Chelyabinsk, Russian Federation

Abstract: 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.

Keywords: thermodynamical modeling; chemical equilibrium; Gibbs energy; software package; polyphase system.

Funding Agency Grant Number
Russian Foundation for Basic Research 17-01-00873_


DOI: https://doi.org/10.14529/mmp180108

Full text: PDF file (601 kB)
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UDC: 544.344
MSC: 80-04
Received: 24.04.2018

Citation: 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, “Software TeDy for thermodynamical modelling”, Vestnik YuUrGU. Ser. Mat. Model. Progr., 11:1 (2018), 84–94

Citation in format AMSBIB
\Bibitem{PesMakShu18}
\by 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
\paper Software TeDy for thermodynamical modelling
\jour Vestnik YuUrGU. Ser. Mat. Model. Progr.
\yr 2018
\vol 11
\issue 1
\pages 84--94
\mathnet{http://mi.mathnet.ru/vyuru420}
\crossref{https://doi.org/10.14529/mmp180108}
\elib{https://elibrary.ru/item.asp?id=32711853}


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