A package of computer programs
"THERMO" was designed for calculating thermodynamic equilibrium in the
complicated multicomponent heterophase systems at Institute of Structural
Macrokinetics of Russian Academy of Science. The scientists in many countries
such as Russia, Poland, Israel, US, Canada, Holland, China and etc. are
successfully used this program for the purpose of combustion researches.
It includes the database
of thermodynamic information and the computer program for equilibrium calculations.
Database of Thermodynamic Properties
Database of thermodynamic properties
of individual compounds for program "THERMO" was designed on the base of
date published in well known thermodynamic reference books [1-5]. It contains
the traditional set of gaseous compounds and essentially expended one of
condensed compounds. Special efforts was applied to accumulation
date for such types of compounds as borides, carbides, silicides, nitrides
and complex oxides.
Now the database contain
the thermodynamic properties for approximately 3000 gaseous and condensed
compounds. "THERMO" consist of a special program for addition date for
any new compound in database.
Full list of compounds of
"THERMO" database you can find: THERMO DATABASE LIST.
The program "THERMO" is calculated
the thermodynamic equilibrium for complicated multicomponent heterophase
systems. The results of calculation are the equilibrium product composition
(both condensed and gaseous) and adiabatic temperature.
The system to be analyzed
may contain up to 10 phases of varied composition (ideal mixture of gaseous
components, liquid solutions, solid solutions, etc.), which values
of thermodynamic potential a user may preset himself if it's necessary.
The program may be used
for thermodynamic calculations both at V=const and P=const cases (P is
the overall pressure of gaseous components) and also at T=const.
The systems under investigation
may content any amount of gaseous phase or may be nongaseous too.
The last quality differ program "THERMO" from other analogous programs
which as a rule need to properly work an addition of investigated
system by some amount of gaseous phase.
In addition program "THERMO"
give a possibility to get information about thermodynamic properties of
individual chemical compounds which presented in their database.
Definition of thermodynamic
equilibrium conditions in multicomponent heterogeneous system is based
on the procedure of minimization of thermodynamic potential (free energy)
of system by taking into account the limitations which connect with the
conservation laws of mass of chemical elements .
The system under study is
commonly assumed to be chemically and thermally uniform [6-10], i.e. though
the system is heterophase, each particle of any component of the system
is accessible for chemical interaction with the particles of the other
phases and the temperature is uniform over the entire volume of the system.
It regards that the equilibrium
components composition in the investigated system is defined if all component
concentration derivatives of thermodynamic potential are limited by some
small value which user can put himself. The calculation procedure consist
of a cycle of iterations which continued until the above mentioned criterion
will be satisfied.
The value of adiabatic temperature
is finding by solving the energy conservation equation on the base of comparison
the values of common initial enthalpy of all reagents of the system at
initial temperature (T0) and one of all components of equilibrium
composition at adiabatic temperature (Tad.).
Forms of Results Presentation
Results of calculations which
contain an equilibrium components composition, adiabatic temperature and
thermal characteristics of the system are input on the screen and can be
saved in *.txt files. These files can be printed or treated by special
section of program that can a possibility to preview the calculated dependence
of results as a graphic. This section of program give a possibility also
to transform initial *.txt file to final *.tab (also .txt type) which can
be lately used as a source file in any modern graphics software (such as
Origin, Microsoft Excel and etc.).
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.
D.R.Stull e.a., JANAF Thermochemical Tables, 2 ed., Washington: U.S. Goverment
Printing Office, 1971.
JANAF Thermochemical Tables, Supplement, J. Phys. Chem. Ref.
Data, N°3, p.311, 1974; N°4, p.1, 1975; N°7, p.793, 1978; N°3, p.695,
H.L.Shick, "Thermochemical of certain refractory compounds", V.1-2,
New York - London, 1966.
I.Barin, O.Knacke, O.Kubaschewski, "Thermochemical properties
of inorganic substances", Berlin, 1973.
A.G.Merzhanov, M.M.Kitain, U.I.Goldshleger, A.S.Shteinberg, "Thermodynamic
analysis of interaction of ferum oxides with methan-oxygen mixture", DAN
USSR, v.237, No.2, p.391, 1977 (in russian).
A.A. Shiryaev, A.Yu. Tarakanov, and M.D. Nersesyan, Phase equilibrium
under the conditions of self-propagating high-temperature synthesis of
superconducting ceramics YBa2Ca7O7-x, Superconductivity: Phys., Chem.,
Eng. (Russ.), 1990, v. 3 (3), p. 498-503.
A.Yu. Tarakanov, A.A. Shiryaev, and V.I. Yukhvid, Phase transformations
in highly caloric heterogeneous systems oxide - reductant - nonmetal, Fiz.
Gor. Vzryva, 1991, v. 27 (3), p. 68.
A.A. Shiryaev, Particularities of application of thermodynamic analysis
to the study of SHS processes, Inzh.-Fiz. Zhl., 1993, v.65(4), p.
Shiryaev A.A., Thermodynamic of SHS: modern approach, Int. J. of SHS, 1995,
v. 4, ¹4, p.351-362.