IVTANTHERMO FOR WINDOWS 3.1/95/NT

DATABASE ON THERMODYNAMIC PROPERTIES

OF INDIVIDUAL SUBSTANCES

AND RELATED SOFTWARE

Methods of computational thermodynamics have been successfully used for the investigation of various processes and the development of new technologies for many years. Now there is no need to prove the practical value of calculation of equilibrium composition and properties of thermodynamic systems. The basis, the intrinsic part of any serious computer system, intended to fulfill such modeling, is a database on thermodynamic properties of individual substances.

In Thermocenter of the Russian Academy of Science during many years is carried out a theoretical study of thermodynamic properties of individual substances and accumulation of this information in form of the reference book [1] and a database [2]. This information is intended for scientists and engineers who work in various branches of science and engineering and it must be delivered them in an easy-to-handle form.

The most characteristic feature of IVTANTHERMO is that the stored information is not borrowed from any other data bases or reference books. This information is obtained by means of critical analysis and treatment of the original data available in literature. Primary information analysis and all necessary calculations have been performed with the use of original methods, algorithms and software, developed for the ‘Thermodynamic Properties of Individual Substances’ handbook and updated by its authors for the IVTANTHERMO database. Now the database contains information about approximately 2600 substances formed by 97 chemical elements.

The data in IVTANTHERMO allows to carry out thermodynamic analysis of

new high temperature processes;
the optimization of chemical processes, including synthesis of refractory materials and materials of microelectronics;
stability of materials at high temperatures and in various media;
chemical processes occurring in power generating facilities, including nuclear plants;
the optimization of raw materials’ use and waste management;
the emissions of burning products and industrial exhaust gases into the atmosphere;
the processes preventing environmental pollution;
the processes of mineral genesis, formation of planets’ and stars’ atmosphere, as well as other geo- and astro-chemical processes.

Recommended thermodynamic data may be used in scientific research, engineering calculations, planning of physico-chemical experiments, building full-scale automated systems of scientific data processing and CAD systems, as well as teaching and other purposes.

To enable the researchers and engineers to investigate thermodynamic systems of various kinds special software has been developed. Recently a new version of the software appeared, which consists of six programs and the database on thermodynamic properties of individual substances. The software has an intelligible interface, which does not require from user special computer knowledge. All six programs with the database represent one complex - IVTANTHERMO for Windows. The programs are

THERBASE - provides access to all information about substances stored in the database: substance formula and name, reaction of dissociation or sublimation for the given substance, standard enthalpy of formation, heat capacity, entropy and enthalpy in standard state, nuclear spin, coefficients of the approximating polynomials for the thermodynamic properties. It allows to review database contents, extract information about substances, modify this information, add new information, examine thermodynamic properties of chemical reactions, carry out a quick search for given substance or group of substances etc. THERBASE can display information in the formats of TPIS and JANAF tables, save it into the text file and visualize as charts.

EQUICALC - allows to calculate equilibrium composition and related thermodynamic properties of complex chemically reacting systems. EQUICALC can handle simultaneously up to 350 substances, up to 40 single component phases (Windows 95 version of EQUICALC has no such limitations) and one or two condensed mixtures along with the gas phase. Specially for Windows version a new algorithm of the calculation of equilibrium parameters has been developed [3]. EQUICALC also can display results of calculations as charts or extract some of them into the table. Not only allows the program to accomplish traditional calculations for assigned pressure or volume and temperature values, but also for assigned values of (p,H), (p,S), (U,V), (S,V), etc. It permits to determine combustion products composition at constant pressure or volume even if the gas phase is absent - SHS process. Besides EQUICALC can calculate the decomposition pressure values, what may be useful for the examination of the thermal stability of materials.

DATANAL - this is a tool for statistical analysis of the data stored in the database. It may help to elicit correlations among thermodynamic properties of substances stored in the database. It is known that there exist some interdependence among chemical and physical properties of substances. However, the laws of this interdependence are not well investigated yet. DATANAL can help to estimate some unknown properties or verify existing ones by means of examination of the information stored in the database.

HB - allows to calculate heat, material and temperature balances between given sets of the source components and reaction products, provides the temperature and quantity of each input and output component is known.

APPROX - this program is intended for the calculation of the coefficients of an approximating polynomial for a given set of heat capacity and temperature values, provides the values of thermodynamic parameters in reference state and heats of the phase transitions are known. Results of calculations may be saved into the text (ASCII) file or written into IVTANTHERMO database. It is possible also to ‘construct’ polynomial different from that adopted in IVTANTHERMO and calculate its coefficients. One can say this program is a complement for THERBASE.

REPORTER - a service tool that allows to view the text files and print them.

References

1. Gurvich, L.V., Veitz, I.V., et al. Thermodynamic Properties of Individual Substances. Fourth edition in 5 volumes, Hemisphere Pub Co. NY, L., Vol 1 in 2 parts, 1989, etc.

2. Gurvich, L.V., Iorish, V.S. et al. IVTANTHERMO - A Thermodynamic Database and Software System for the Personal Computer. User’s Guide. CRC Press, Inc., Boca Raton, 1993.

3. Iorish V.S., Belov G.V., Yungman V.S. IVTANTHERMO for Windows and its use for the applied thermodynamic analysis. (Preprint of IVTAN, in Russian), 1998.

Project manager V.S. Iorish
Algorithms and software developer G.V. Belov
The software IVTANTHERMO has been developed with participation of Prof. Trusov B.G. (Bauman Moscow state technical university).

Download the trial version of the software (includes THERBASE, EQUICALC and small database), about 0.9 MB.

Download the manual, about 0.4 MB.

Download the list of substances, about 20 KB.

Thermodynamic Properties of Individual Substances

Editorial board :

L.V. Gurvich (editor-in-chief), V.S. Yungman (executive editor), G.A. Bergman, I.V. Veytz, A.V. Gusarov, V.S. Iorish, V.Ya. Leonidov, V.A. Medvedev.

Data Center Evaluators and Compilers :

N.M. Aristova, G.A. Bergman, O.V. Dorofeeva, Yu.S. Ezhov, M.E. Efimov, L.N. Gorokhov, L.V. Gurvich, A.V. Gusarov, V.S. Iorish, N.E. Khandamirova, N.S. Krivosheya, V.Ya. Leonidov, V.A. Medvedev, I.I. Nazarenko,
E.L. Osina, V.G. Ryabova, E.A. Shenyavskaya, P.I. Tolmach, I.V. Veytz, V.S. Yungman.

CONTACTS

Address: Iorish V.S., IVTAN, Thermocenter, Izhorskaya 13/19, Moscow, 127412, Russian Federation.

E-mail: iorish@ihed.ras.ru Tel/Fax: +7 495 485 10 00

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