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e-mail: gbelov@imail.ru
Glushko Thermocenter, IHED IVTAN Association of Russian Academy of
Sciences
ВАРИАНТ
НА РУССКОМ ЯЗЫКЕ
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I would like to submit a kind of article concerning
thermodynamic modeling. I did not plan to write the complete history of
thermodynamic modeling, so, I did not touch the questions concerning the
vapor-liquid equilibrium and the thermodynamics of the non-ideal solutions.
This article reflects my personal vision of the state of the art.
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. A number of examples illustrating how thermodynamic calculations may
be used as a basic tool in the development and optimization of materials and
processes are presented in the excellent book
Hack, K. (ed). Thermodynamics at Work.
Institute of Materials, London, 1996.
Below are listed some field of science and technology where thermodynamics
works best
The basic concept of thermodynamics is thermodynamic equilibrium. Thermodynamic equilibrium is some final state of a
thermodynamic system insulated from the external medium, i.e., there exists thermal,
mechanical and chemical equilibrium in each point of the system and there are
no flows. In practice, the requirement of isolation means that the
processes leading to equilibrium occur faster than the changes on the system’s
boundaries (external change of pressure, temperature and chemical composition,
etc.) take place (local equilibrium hypothesis). For example, when
thermodynamic examination of the combustion process is accomplished the
adiabatic assumption is usual, i.e. heat losses are not taken into
consideration. When the processes in chemical reactor are modeled, the common
assumption is that the rates of chemical reactions are much higher than the
velocity of flow, so, while the flow is in the reactor the chemical equilibrium
is reached. Now, there are many evidences that the equilibrium model is valid
for the high temperature processes (T > 1500 K) or when there is enough time
to reach the equilibrium. Two examples of equilibrium systems are combustion
products in the rocket engine chamber where equilibrium is reached in
approximately 0.00001 s; some parts of the earth crust where millions of years
required to reach equilibrium. However, sometimes another less restrictive
hypothesis is used, which assumes partial equilibrium in the system. According
to this hypothesis, due to slow rates of several reactions full chemical
equilibrium cannot be reached, nonetheless it can be reached partially because
another chemical reactions are fast enough.
The components of thermodynamic model are
So, the results of modeling depend on many
parameters. The software for thermodynamic modeling now (see below) is usually
supplied with a database on thermodynamic properties of substances. And the
list of substances included in the system is determined mostly by the content
of the corresponding database. The questions of quality of thermodynamic
properties (uncertainties of the data) often are not taken into account. However,
variation of the heat of formation of a substance in the system may often
significantly change the results of calculations. In general, there is some
contradiction between the quantity of substances in the system and the quality
of their thermodynamic properties. One can say that often it is equally unreasonable
to use for modeling too small list of substances with the reliable
thermodynamic properties and an extensive list of substances with unreliable
properties.
Often the question arise, can we believe the results of modeling?
There is no definite answer to this question, it depends. The best way to get
the answer is the comparison of results of calculations with the experimental
data when possible. The researcher should have the answer to the following
questions:
Sometimes the specific behavior of the
system caused by the chemical kinetics of the processes may be taken into
account by exclusion of some substances from the system if one knows from experiment
that these substances cannot be formed. Another possibility is assignment of
concentrations for one or several substances if there are some grounds to do
that.
So, one may conclude that thermodynamic modeling is science and the art simultaneously. The researcher should "feel" the system that he/she investigates.
The famous study
Gibbs J.W. On the Equilibrium of
Heterogeneous Substances. Trans. Connect. Acad., 1876, 3, pp. 108-248; 1878, 3,
pp. 343-524.
provided the theoretical background for thermodynamic examination
of complex chemically reacting system. The next remarkable book
Lewis G.N., Randall M. Thermodynamics and
the Free Energy of Chemical Substances. NY. McGraw-Hill, 1923.
provided the bridge from the theory to practice. But only the
appearance of computers allowed developing of appropriate instruments for
thermodynamic modeling. One of the first algorithms of calculation of
equilibrium composition was developed by S.R. Brinkley and H.J. Kandiner
Brinkley, S.R. Calculation of Equilibrium
Composition of Systems of Many Constituents. J. Chem. Phys., 1947, v. 15, No 2,
pp.107-110.
Kandiner H.J., Brinkley, S.R. Calculation
of Complex Equilibrium Problem. Ind. Eng. Chem., 1950, v. 42, No 5, pp. 850-855.
Their algorithm used the concept of equilibrium constants. Then
another algorithm based on minimization of the Gibbs energy appeared
White W.B., Johnson S.M., and Dantzig G.B.
Chemical Equilibrium in Complex Mixtures. J. Chem. Phys. 1958, v. 28, No 5, pp.751-755.
The first "industrial" computer program supplied with the
database on thermodynamic properties of substances has been developed by F.J.
Zeleznik, S. Gordon and B.J. McBride
Zeleznik F.J., Gordon S. A General IBM 704
or 7090 Computer Program for Computation of Chemical Equilibrium Compositions,
Rocket Performance, and Chapman-Jouget Detonations. NASA TN D-1454, 1962.
Gordon S., McBride B.J. Computer Program
for Calculation of Complex Chemical Equilibrium Composition, Rocket
Performance, Incident and Reflected Shocks and Chapman-Jouget detonations.
NASA, 1971, SP-273.
See http://www.grc.nasa.gov/WWW/CEAWeb/
for more details.
The similar program has been developed in Russia, see
Alemasov V.E., Dregalin A.F., Tishin A.P.
et al. Thermodynamic and Thermophysical Properties of Combustion Products.
Moscow, 1971.
One should admit that the intensive development of the methods of
thermodynamic modeling was caused by the development of the rocket engines. It
would be impossible to create the modern rocket engines without the preliminary
theoretical investigation of the combustion processes and the processes of the
combustion products expansion where hundreds of simultaneous chemical reactions
occur.
The next stage of the development of thermodynamic modeling is
linked with metallurgy. Traditional metallurgical chemistry was based on
investigation of the leading (or dominating) reactions. But this approach is
very unreliable, as variation of parameters (temperature, pressure, source
composition) often changes the list of the leading reactions. So, computational
thermodynamics appeared helpful for the examination of metallurgical processes,
see
Eriksson G. Thermodynamic Studies of High
Temperature Equilibria. Acta Chem. Scand., 1971, v.25, No 7, pp.2651-2658.
Eriksson G., Hack K. ChemSage - a Computer
Program for the Calculation of Complex Chemical Equilibria. Metallurgical Trans.
B, 1990, v. 21B, pp.1013-1023.
Siniarev, G.B., Vatolin, N.A., and Trusov
B.G. Primenenie EVM dlia termodinamicheskih raschetov metallurgicheskih
processov (ThermodynamicModeling of Metallurgical Processes with Computer).
Nauka, Moscow, 1982.
The last book (Siniarev et al.) contains FORTRAN source codes of
the powerful computer program for the calculation of complex chemical
equilibrium developed by Prof. B.G. Trusov (Bauman Moscow State Technical
University). Now, there exist hundreds of algorithms and computer programs
intended for the calculation of equilibrium composition of thermodynamic
systems. A detailed review of many of them is presented in
Van Zeggeren F., Storey S.H. The
Computation of Chemical Equilibria. Oxford: Cambridge Univ. 1970.
Holub R., Vonka P. The Chemical Equilibria
of Gaseous Systems. Dordrecht: Reidel Pub. Comp. 1976.
Smith W.R., Missen R.W. Chemical Reaction
Equilibrium Analysis: Theory and Algorithms. NY, John Wiley, 1982.
The last book (Smith) also contains the FORTRAN and BASIC source
codes for the calculation of complex chemical equilibrium.
There are several reasons for the existence of this lot of
algorithms. The first one is the great variety of thermodynamic systems with
their specific features (e.g. combustion processes and the processes in the
earth crust) and as a result, there are many thermodynamic models. Parameters
of most models are known only for small group of substances. Determination of
parameters of models requires in general reliable experimental data and sound
theoretical basis, so it is the problem itself. The situation is complicated by
the fact that the relations among equilibrium composition and the model
parameters are nonlinear. Phase composition of the equilibrium system is
usually unknown a priori and it must be found in calculation process. So, the
target function is not continuous, it can have disruptions at the phase
transitions points. This circumstance embarrasses the solution of the problem.
Besides, sometimes approximately the same value of the target function exists
for different phase and chemical compositions of thermodynamic system examined
and it is very easy to find the false solution. One should also take into
account the "limited"
mathematics of the computer, which can accomplish calculations only with
limited number of significant digits. Therefore, even if mathematics guarantees
the solution for some algorithm the computer version of the algorithm will fail
in some cases.
Calculation of the equilibrium composition of the system may be
accomplished through the solution of a set of the nonlinear equations. The
questions of existence and uniqueness of the solution are reviewed in many
sources, see Smith W.R., and Missen R.W. for example. It is shown that if the
gas phase behavior is described by the ideal gas equation of state and the
condensed mixtures are ideal the target function is convex and there usually
exists a unique solution.
The basis, the intrinsic part of any serious computer system,
intended for accomplishing thermodynamic modeling, is a database on
thermodynamic properties of individual substances. The main sources of this
information are the reference books
Gurvich, L.V., Veitz, I.V., et al.
Thermodynamic Properties of Individual Substances. Fourth edition in 5 volumes,
Hemisphere Pub Co. NY, L., Vol1 in 2 parts, 1989, etc.
Chase M.W., Curnutt J.L., Hu A.T., Prophet
H., et al. JANAF Thermochemical Tables. Third Edition, 1985.
Barin I., Knacke O., Kubaschewski O. Thermochemical
Properties of Inorganic Substances. Springer-Verlag, Berlin, 1977.
The problems concerning the quality of thermodynamic data are
discussed in
Iorish V.S., Belov G.V. On Quality of
Adopted Values in Thermodynamic Databases. Netsu Sokutei, 1997, 24 (4), pp.
199-205.
G. V. Belov, B. G.
Trusov, Influence of Thermodynamic and Thermochemical Data Errors on
Calculated Equilibrium Composition, Ber. Bunsenges. Phys. Chem. v. 102, No. 12,
pp.1874 -1879, 1998
The last references contains information about other data sources.
In Thermocenter of the Russian Academy of
Science during many years is being carried out a theoretical study of
thermodynamic properties of individual substances and accumulation of this
information in form of the reference book and a database. 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 2500
substances formed by 96 chemical elements.
To enable the researchers and engineers to investigate
thermodynamic systems of various kinds the software IVTANTHERMO 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
Prof. Trusov B.G. (Bauman Moscow State
Technical University, e-mail: trusov@iu7-head.bmstu.ru)
participated in the development of the software IVTANTHERMO for Windows.
Download the manual, about 0.4 MB.
Download the list of substances, about 20 KB.
The ideal gas equation of state is most frequently used in thermodynamic calculations. And this assumption is valid for many cases. However, if the density of the gas phase is high enough (e.g., temperature is low or pressure is high) a real gas equation of state should be used. Click here for more details.
The appearance and wide spreading of the world wide nets mark the
new stage in development of thermodynamic modeling. Now one can use the remote
computers for the calculations. However the standalone computers still keep
their positions and it is more comfortable to have own software on the table.
Below are listed the references to some interesting sites where
thermodynamic and thermochemical information can be found. The list inevitably
is not full and contains only those references that I have managed to find. The
brief descriptions are borrowed from the original sources.
Chemical WorkBench – the simulation software tool intended for modeling, optimization and design of a wide range of industrially, environmentally or educationally important chemistry loaded processes, reactors and technologies. Chemical WorkBench is a chemistry-centered, desktop simulation environment for detailed, user-friendly, complete-cycle physico-chemical modeling of the chemically-related processes, reactors and technologies. Chemical WorkBench is a well-furnished suite of software tools enables researchers and engineers to model the "virtual prototypes" of chemically-active systems, and to simulate their operation behavior before detailed engineering and physical prototyping. Its most attractive feature is possibility to model real complicated process by means of chains of reactors. Among the reactors available there are not only equilibrium thermodynamic reactor, but also nonequilibrium reactors that take into account chemical kinetics, these are plug-flow reactor, calorimetric bomb, well-stirred reactor, etc. The researcher can combine these reactors on the virtual workbench, define links among them, set input species and parameters, accomplish calculations and visualize the results of modeling.
Reaction Design of San Diego, California, USA, was founded in 1995 to provide software simulation and modeling tools
to help process engineers create more efficient and environmentally friendly manufacturing processes.
In 1997, Sandia National Laboratories selected Reaction Design as the exclusive worldwide licensee for
its CHEMKIN Collection and other software, which it had developed to aid in the design of processes that
utilize chemical reactions.
Reaction Design is focusing its development, consulting and marketing efforts on four chemistry-intensive process areas:
The flagship product of the company
is CHEMKIN software
The CHEMKIN Collection facilitates the formation, solution, and interpretation of problems involving gas-phase and
heterogeneous (gas-surface) chemical kinetics. The Collection's programs and subroutine libraries are flexible and powerful tools for incorporating complex chemical
kinetics into simulations of reacting flow. CHEMKIN tools provide solutions for Combustion, catalysis, chemical vapor
deposition, and plasma etching.
The CHEMKIN Utilities consist of the Following Subroutine Libraries and Pre-processors:
Kintecus
- chemical modeling software for
simulation of combustion, nuclear, biological, enzyme, atmospheric and many
other processes. One prime feature is the ability to
quickly run Chemkin/SENKIN II/III models without the use of supercomputing
power or FORTRAN compiling/linking. Multiple Chemkin/freestyle thermodynamic
databases can be used. Isothermal/Non-isothermal, adiabatic constant volume,
constant pressure (variable volume) can easily be modeled with a flick of a
switch. Programmed volume (replicating engine piston motion), programmed
temperature, programmed species concentration can all easily be included in
user's model WITHOUT C/FORTRAN programming. Heterogeneous chemistry is also
easily modeled.
Kintecus is a compiler to model the reactions of chemical, biological, nuclear and atmospheric processes using three input spreadsheet files: a reaction spreadsheet, a species description spreadsheet and a parameter description spreadsheet. For thermodynamics, an optional thermodynamics description spreadsheet can be supplied.
The NIST JANAF Thermochemical Tables provide a compilation of critically evaluated thermodynamic properties of approximately 1800 substances over a wide range of temperatures. Recommended temperature-dependent values are provided for inorganic substances and for organic substances containing only one or two carbon atoms. These tables cover the thermodynamic properties with single-phase and multi- phase tables for the crystal, liquid, and ideal gas. The properties tabulated are: heat capacity, entropy, Gibbs energy function, enthalpy, enthalpy of formation, Gibbs energy of formation, logarithm of the equilibrium constant for formation of each compound from the elements in their standard reference states. This database is consistent with the Third Edition of the JANAF Thermochemical Tables, published as Supplement No. 1 to Vol. 14 of the Journal of Physical and Chemical Reference Data.
The Thermodynamics Research Center (TRC) specializes in the collection,
evaluation and correlation of thermophysical, thermochemical and transport
property data for organic compounds. As a part of the Physical and Chemical Properties Division at National
Institute of Standards and Technology, TRC is located in
Boulder, Colorado.
A
goal of TRC is to establish a large, general-purpose archive of experimental data covering thermodynamic, thermochemical, and transport properties for pure
compounds and mixtures of well-defined composition, and to maintain coverage as new data appear. It is critically important that the data evaluation includes
the estimated uncertainties for practically all the numerical data stored.
This feature allows, in principle, determination of the quality of
recommended data based upon the original experimental data collected at TRC.
There are four major types of
information stored in this archive - an in-house database.
·
Compound
Identification. Registry numbers identify pure
compounds and components of mixtures throughout the archive. Registry numbers
link to an empirical formula, a coded representation of the structural
formula, and to one or more names. The database contains 113,000 registry
numbers and 218,000 names. Reacting systems of one or more compounds also
receive registry numbers. Among the stored compounds, approximately 15,800
pure compounds, 9,000 binary and ternary mixtures, and some 2,500 reaction
systems have data records. Chemical reactions have a classification code and
registry numbers of four species in the reaction.
·
Sample Descriptions. The database describes over 17,900 distinct samples used
in property measurements. The description includes: source of sample, method
of purification, and final purity as reported by the authors of the document.
Formal abbreviations exist, and by sample numbers identify different samples
of the same compound used for measurements in the same document.
·
Literature References.
The database contains citations of original documents and
associated information (such as titles, document types, classification of
information, and comments) and links to data values. Names of authors appear
in a dedicated table linked to the citations. Thus, it is possible to retrieve
literature references by year of publication, author, compound identity,
property, or combinations of them. The database contains 82,000 citations, of
which, over 22,000 citations contribute numerical values to the database.
http://www.lerc.nasa.gov/WWW/CEAWeb/
The NASA Computer program CEA (Chemical Equilibrium with Applications) calculates chemical equilibrium compositions and properties of complex mixtures. Applications include assigned thermodynamic states, theoretical rocket performance, Chapman-Jouguet detonations, and shock-tube parameters for incident and reflected shocks. CEA represents the latest in a number of computer programs that have been developed at the NASA Lewis (now Glenn) Research Center during the last 45 years. These programs have changed over the years to include additional techniques. Associated with the program are independent databases with transport and thermodynamic properties of individual species. Over 1900 species are contained in the thermodynamic database. The program is written in ANSI standard FORTRAN by Bonnie J. McBride and Sanford Gordon. It is in wide use by the aerodynamics and thermodynamics community.
http://www.npl.co.uk/npl/cmmt/mtdata/mtdata.htm
MTDATA is a software/data package for the calculation of phase equilibrium in multicomponent multiphase systems using, as a basis, critically assessed thermodynamic data. It has numerous applications in the fields of metallurgy, chemistry, materials science, and geochemistry depending only on the data available. Problems of mixed character can be handled, for example equilibrium in involving the interaction between liquid and solid alloys and matte, slag and gas phases. The thermodynamic models necessary to describe the properties of a wide range of phase types are incorporated in the software and database structures.
MALT2 is a comprehensive Materials-oriented Little Thermodynamic
Database for Personal Computers. The task group of the thermodynamic database
was organized in the Japan Society of Calorimetry and Thermal Analysis.
MALT2stores thermodynamic data such as the standard enthalpy change for
formation, DfH(298.15 K), the standard Gibbs energy change for formation,
DfG(298.15K), the standard entropy, S(298.15 K), the heat capacity, Cp, and the
transition temperature and the enthalpy change for transition, if any, for 4931
species; this covers those compounds important to ceramic materials,
semiconductors, inorganic /organic gasses for plasma processes in semiconductors,
transition metal oxides, nuclear fuels, nuclear reactor materials etc. From
such stored data, the thermodynamic tables and the equilibrium constants at any
temperatures can be calculated. In addition, molecular mass, coefficient of
heat capacity equation, and references for data can be also available.
HSC Chemistry is made in Outokumpu Research Oy. However, many of
the important calculation options are based on the code and ideas from other
sources. The aim of this software is to simulate the chemical reaction
equilibrium and processes in the personal computer in order to develop new
processes and improve the old ones. HSC Database is a compiled database on
thermodynamic properties of individual substances. The number of species in the
database is more than 10000. These data are not critically evaluated, but give
a fast access to data and references, which can be found from the literature.
The database also has fields for Structural Formula, Chemical Name, Common
Name, CAS number, melting point, boiling point, color and solubility to H2O.
The data in these fields are not yet complete but even now they can help, for
example, to identify organic substances.
http://www.uic.edu/~mansoori/Thermodynamic.Data.and.Property_html
Thermodynamic Data and Property Calculation Sites on the Web.
http://blue.caltech.edu/tcc/index.html
ThermoChemical Calculator (TCC) is a WWW tool to carry out thermochemical calculations for ideal gas mixtures. It makes use of Chemkin, and includes a database of properties for many species of interest for combustion, atmospheric chemistry, or chemical vapor deposition problems.
Some of the things you can do are
EQS4WIN is a powerful and easy-to-use software package that solves
a wide range of problems related to the calculation of the reaction and phase
equilibrium composition of complex chemical systems. EQS4WIN incorporates
up-to-date technology in numerical analysis, programming, and thermodynamics.
It was written under the supervision of Dr. W. R. Smith, senior author of a
classic text in the field (see Ref. above). EQS4WIN solves equilibrium problems
by minimizing the overall Gibbs free energy of systems involving up to 4
multi-species ideal-solution phases (a gas phase and up to 3 condensed liquid
or solid solutions) and any number of pure (condensed) phases. Calculations can
be performed for several different types of thermodynamic conditions, either at
a single state point, or for up to two simultaneously varying parameters. All
versions of EQS4WIN incorporate a thermochemical database based on the species
listed in the JANAF Tables.
http://www.crct.polymtl.ca/fact/fact.htm
F*A*C*T - Facility for the Analysis of
Chemical Thermodynamics. The F*A*C*T is a fully integrated
thermochemical database which couples software for thermodynamic modeling with
critically assessed thermodynamic data. Originally developed as a research tool
for chemical metallurgists, F*A*C*T is now employed in many diverse fields of
chemical thermodynamics by chemical engineers, corrosion engineers, organic
chemists, geochemists, ceramists, electrochemists, and so on. Information about
F*A*C*T databases as well as many references to similar WWW sites in inorganic
chemical thermodynamics may be found at this site.
http://gttserv.lth.rwth-aachen.de/~sp/tt
ChemSage is a direct descendant of the
widely used SOLGASMIX Gibbs energy minimiser program developed by Dr. Gunnar
Eriksson nearly 30 years ago. ChemSage was first released in 1987 and
represented a significant development of the original program. In combination,
the two programs have the greatest frequency of quotation in the technical
literature. The ChemSage 'engine' also forms the basis for a number of other
similar software programs. ChemSage modules permit calculation of thermodynamic
properties of single solution and stoichiometric condensed phases with respect
to a chosen reference state, calculation of the chemical equilibrium state of a
system that is defined with regard to temperature, pressure or volume, and
total amounts and/or equilibrium activities of any phase constituent in the
system, calculation of temperatures when precipitates are formed from the
liquid, of adiabatic temperatures, simulation of a multi-stage reactor by
defining energy and material flows between stages , optimisation of thermochemical
data based on experimental information, results to be saved as plot-files,
displayed and printed graphically, or exported to other applications. Every
copy of ChemSage comes with a basic thermochemical database of approx. 1300
substances.
Over the
past 25 years, OLI has refined software which accurately models multiphase,
multicomponent aqueous solutions for virtually any mixture of chemicals. The
basis for OLI’s Software is the "OLI Engine." The OLI Engine is made
up of the Solvers and the software packages StreamAnalyzer, OLI Express, and the
WaterAnalyzer.
The OLI
Thermodynamic Framework provides accurate prediction of multicomponent aqueous
systems including aqueous liquid, vapor, organic liquid, and multiple solid
phases over the general range of 0 to 30 molal, -50 to 300 °C,
and 0 to 1500 Bar. Computed thermodynamic properties such as pH, ionic strength,
enthalpy, density, osmotic pressure are supplied automatically.
The OLI
Databank contains thermodynamic, transport, and physical properties for 79
inorganic elements of the periodic table, and their associated aqueous species,
as well as over 3000 organics. Thus, most mixtures of chemicals in water can be
modeled, provided the solvent of the solution is water.
The
Environmental Simulation Program (ESP) is a steady-state process simulator with
a proven record in enhancing the productivity of engineers and scientists.
ESP provides the engineer or
scientist accurate answers to questions involving complex aqueous systems.
The dynamic response of a process
can be studied using the dynamic simulation program, DynaChem, to examine
control strategy, potential upsets, scheduled waste streams, controller tuning,
and startup/shutdown studies.
Thermodynamic computer science
The
wide spread of computers and introduction of methods of mathematical modeling
into the practice of scientific and engineering researches caused an intensive
development of many branches of science and technology. Thermodynamic modeling
may be treated as a kind of mathematical modeling, and for many years it is used
successfully for the investigation of high temperature processes in complex
systems. In order to stress the role of computer in thermodynamic research such
terms as “computational thermodynamics”, “applied chemical
thermodynamics” and “thermochemical informatics” were proposed by various
authors. We think “thermodynamic computer science” is more appropriate
term in this case taking into account that computer is used in thermodynamics
not only for calculation purposes but also for gathering, storage, search,
treatment, transformation, dissemination and utilization of the data about
physico-chemical properties of substances. In other words there exists the
branch of thermodynamics that uses methods and instruments of computer science
to solve its specific problems with the aid of computer.
The
following items may be related to the jurisdiction of thermodynamic computer
science:
Feedback: gbelov@imail.ru
Last modified January, 2002
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