3.3 Computing software
Commercial software is advertised through Internet. A common feature is to offer
online access to demo-versions or partial WWW implementations of these software. On
some occasions, one can even come across tutorial lectures in calculation techniques
etc.
e.g. Electron Microscopy Image Simulation
NACE (corrosion)
3.3.1 Chemistry and Inorganic Chemical Thermodynamics
There exist a great variety of thermochemical databases and software packages in
pyrometallurgy, hydrometallurgy, chemical engineering, electrochemistry and process
simulation for pure substances and non-ideal solutions of gases, alloys, ceramics,
salts, mattes, slags, minerals, aqueous, etc. Quite a large amount of thermodynamic
and physico-chemical data are accessible online (for free); for elements, including
chemical data and ionization enthalpies (Webelements), for compounds, e.g.
COMPOUND-Web (F*A*C*T pure substances database. See table 13.) and NIST's Standard
Reference Data Program which includes the Chemistry WebBook with thermodynamic and
ion energetics data, and finally for solutions.
Online calculators comprise e.g. conversion of properties, chemical reaction and
equilibria, and chemical searching and information integration. CS ChemFinder is a
useful tool where the user gives one or more of compound name, formula, formula
weight and/or CAS RN and ChemFinder fills in the blanks and also returns other
chemical and physical properties for the common compounds as well as links to other
web sites.
Some information on fully integrated commercial databases and software packages
with extensive chemical equilibria and phase diagram capabilities is provided below.
In addition to these, a number of downloadable free software for thermodynamic
calculations, analyses, and simulation of phase equilibria exist on the net. A
comprehensive guide to different web sites in inorganic chemical thermodynamics as
partially accounted for here above, including databases and software packages, free
downloads, publications, and miscellaneous links is given at the home of F*A*C*T,
an integrated thermochemical database well presented on the web.
Thermodynamic calculations are playing an ever-increasing role in the planning and
execution of materials processes of all types. With the aid of reliable
thermochemical data and appropriate application software, optimum operating
temperatures, reacting amounts and/or gas pressures necessary to obtain a product
of the required purity can be calculated. Costly and time-consuming experimental
development work can thereby be reduced considerably.
Table 13. DATABASES IN CHEMICAL THERMODYNAMICS
| Name | Host | Content | Access Mode |
|---|
| F*A*C*T | École Polytechnique
de Montréal | Integrated thermochemical
database which couples
software with
thermodynamic data. | online, PC
and web |
Thermophysical and
Thermochemical
Property
Database | JICST. factual
databases (JOIS-F) | thermophysical and related
data for inorganic and
low molecular weight
compounds and up to
3-component systems. | planned for
WWW,
subscript.
Note: this service
is temporary down |
| KINDAS | Lehrstuhl für
Theoretische Hüttenkunde | Database of kinetic
properties and with
calculation programs | PC-disks,
commercial |
| THERDAS | Lehrstuhl für
Theoretische Hüttenkunde | Databank system for
thermochemical data | PC-disks,
non-commercial |
| Thermoalloy | THERMODATA | Properties of
multicomponent systems,
and phase diagrams | Transpac,
Internet |
| Thermo-Calc | Royal Institute
of Technology | Software for thermodynamic
and phase diagram
calculations, specially
designed for systems with
strongly non-ideal phases. | PC and
workstation |
| Thermocomp | THERMODATA | Thermodynamic properties
of elements and substances
in inorganic chemistry, and
their reactions. | Transpac,
Internet |
| Thermodoc | THERMODATA | Bibliographic references
pertaining to the
thermodynamic properties of
elements, stoichiometric
substances, alloys and
non-stoichiometric phases
of interest to dry mineral
chemistry. | Transpac,
Internet |
F*A*C*T
- Facility for the Analysis of Chemical Thermodynamics - started in 1976 as a joint
research project between two universities, McGill University and the École
Polytechnique de Montréal, for treating thermodynamic properties and calculations
in chemical metallurgy. F*A*C*T has now grown into a fully integrated
thermochemical database which couples proven software with self-consistent,
critically assessed thermodynamic data. It is employed in many diverse fields of
chemical thermodynamics by pyro- and hydrometallurgists, chemical engineers,
corrosion engineers, inorganic chemists, geochemists, ceramists, and so on. It is
also employed as a teaching aid.
F*A*C*T contains 12 program modules written in FORTRAN, Pascal and C for
performing various types of calculations in chemical thermodynamics. For example;
one is able to display tabular and graphical thermodynamic data (H, S, Cp, G,
magnetic, real gas data and compressibility/expansivity properties) on over 5000
compounds as a function of temperature, to calculate thermodynamic property changes
for different types of chemical reaction including non-ideal solutions, to compute
multicomponent multiphase equilibria including non-ideal alloys, slags, mattes and
molten salts drawn from the F*A*C*T solution databases, to simulate metallurgical
processing of "open" systems such as copper converting and steelmaking, etc.
F*A*C*T is available in three formats: on-line, PC and web. The on-line version
is accessed via Internet, Datapac, Telenet, Tymenet, etc. The user signs a contract
with the McGill University Computing Centre. F*A*C*T-PC runs under MS-DOS and is
well suited to operate within a DOS window of Windows 3.1 or Windows 95.
At the homepage of F*A*C*T there is an introduction
of each program with sample calculations, detailed worked examples for the more
common programs, and an user manual which provides documentation of the F*A*C*T
databases and programs.
JICST
The Japan Information Center of Science and Technology (JICST) was established in
1957 and is the main organization in Japan for gathering, storage and processing
of scientific and technical information from all over the world. JICST has an
online information system for the distribution of bibliographic databases (JOIS).
Another online system, JOIS-F, for factual data dissemination has been developed.
It started in order to enable the systematic accumulation and compilation
of physical and chemical property data as part of an Integrated Chemical Database
System. It contains several databases of which experimental demonstrations for
data retrieval are available for the Crystal Structure and the Mass Spectral
databases. The JICST Thermophysical and Thermochemical Property Database
(this link a technical note) has thermophysical and related data for inorganic and
low molecular weight compounds and up to 3-component systems. About 60
thermophysical-thermochemical properties are dealt with.
The JOIS-F system is at present accessible for customers in Japan through 22
nodes located all over the country as a step towards the aim to distribute these
databases online to all kind of users through a public information service center.
Lehrstuhl für Theoretische Hüttenkunde (Institute of Theoretical Metallurgy)
at the RWTH Aachen
The Thermochemical Databank System THERDAS contains critically evaluated
thermochemical data of all types. The data can be accessed and used to provide
calculated thermodynamic properties via interactive commands. Data sets for
different types of pure substances or solutions can be combined in calculation
programs which provide answers to typical practical problems.
The Institute is also offering other thermochemical services in collabaration
with GTT-TECHNOLOGIES including; calculation services, consulting,
experimental services and technical literature search service.
KINDAS is a databank developed at the the Institute, containing a database
of kinetic properties and calculation programs. Its principle use is presently
metallurgical applications. The database contains data and approximation
formulae for the following properties: thermal conductivities and diffusivities,
dynamic and kinematic viscosities, electrical conductivities, diffusion and emission
coefficients, specific heat capacities and densities.
The calculation service involves the calculation of kinetic data of substances
over wide temperature ranges and presentation of the results in diagram form.
KINDAS has potential to be used in the development of process simulation
programs. The system is written in Standard FORTRAN and can be installed either on
mainframe computers or PCs.
A valuble source of information for those with interests in the application of
technical thermochemistry is Stephan’s Technical Thermochemistry Web Page. Here is
information on the software and data originally developed at the Institute of
Theoretical Metallurgy.
Thermo-Calc
Royal Institute of Technology, Stockholm, Sweden. A software for all kinds of
thermodynamic and phase diagram calculations. It is specially designed for systems
with strongly non-ideal phases. There are also facilities to calculate many other
types of diagrams for example CVD depositions, Scheil-Gulliver solidification
simulations, partial pressures in gases etc.
With Thermo-Calc one may use databases from many sources using different models
for each phase in a system. In particular there are the databases from SGTE
(Scientific Group Thermodata Europe), a solution database with about 200 accessed
systems and a substance database with about 3000 compounds. Any modern PC or
workstation can be used for running the program.
THERMODATA
Domaine Universitaire de Grenoble.
Thermodata is a non profit association, active member of the Scientific Group
Thermodata Europe (SGTE), created on its initiative in 1979 between eight
european research laboratories. This group´s efforts are directed towards critical
assessment and compilation of thermodynamic data.
The purposes of Thermodata in the inorganic chemical thermodynamic field are
as follows: the maintenance and development of databases, an activity of
consultancy, and the development of software. The computer software developed are
especially designed for the needs of industry and research engineering.
The information can be accessed online by a computer connected to the networks
(Transpac, Internet). There are three databases:
THERMODOC contains of bibliographic references, pertaining to the thermodynamic
properties of elements, stoichiometric substances, alloys and non-stoichiometric
phases of interest to dry mineral chemistry. The update is monthly.
THERMOCOMP. This database contains the thermodynamic properties of elements
and substances in inorganic chemistry and their reactions. Thermocomp contains among
other things a list of chemical species whose names obey criteria of composition,
thermodynamic values for a given reaction, and graphical output of the properties.
The selected data in the base originate from different sources but are critically
assessed before storage.
THERMOALLOY contains properties of multicomponent systems, and phase diagrams.
Information on the software available from Thermodata for PC usage is given on
their web page, plus the opportunity to upload demo versions. This software are
featuring search and selection of substances, numeric and graphic tabulations of
the chemical species and their reactions, and thermochemical equilibia calculation
codes.
NEXT PREVIOUS Contents