##

###

####

####

####

####

####

    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
    NameHostContentAccess Mode
    F*A*C*TÉcole Polytechnique
    de MontréalIntegrated thermochemical
    database which couples
    software with
    thermodynamic data.online, PC
    and web
    Thermophysical and
    Thermochemical
    Property
    DatabaseJICST.  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
    KINDASLehrstuhl für
    Theoretische HüttenkundeDatabase of kinetic
    properties and with
    calculation programsPC-disks,
    commercial
    THERDASLehrstuhl für
    Theoretische HüttenkundeDatabank system for
    thermochemical dataPC-disks,
    non-commercial
    ThermoalloyTHERMODATAProperties of
    multicomponent systems,
    and phase diagramsTranspac,
    Internet
    Thermo-CalcRoyal Institute
    of TechnologySoftware for thermodynamic
    and phase diagram
    calculations, specially
    designed for systems with
    strongly non-ideal phases.PC and
    workstation
    ThermocompTHERMODATAThermodynamic properties
    of elements and substances
    in inorganic chemistry, and
    their reactions.Transpac,
    Internet
    ThermodocTHERMODATABibliographic 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