(Revised
June 2021)
FactSageTM
www.factsage.com
is a thermochemical software and database package developed
jointly between Thermfact/CRCT (Montreal, Canada)
www.crct.polymtl.ca
and GTT-Technologies (Aachen, Germany) www.gtt-technologies.de.
Both GTT-Technologies and Thermfact/CRCT
offer a suite of software products that can access the
FactSage databases (*.cst files) or enhance the FactSage
environment. In addition other software developers have
programmed interfaces to access the FactSage data and
software within their own packages. The following is a
brief summary of these products.
Note: - FactSage-Teach is included in the FactSage 8.1 package.
FactSage-Teach is a thermochemical teaching package based on the ITDS FactSage. It comprises a suite of application databases and a comprehensive workbook, and needs as a prerequisite the standard version of FactSage. The package introduces the student, or any interested practicing thermochemist, to the practical use of thermochemistry for solving everyday problems in industry, research and environmental sciences. Through gaining a knowledge of how computational thermochemistry works, a student is more inclined to learn the theory behind an otherwise rather dry subject matter. The workbook comprises three sections covering (a) the background of the theory relating to the practical application of thermo-chemistry; (b) the assignments, given with questions and answers; and (c) a quick reference guide to the software. The Teach package follows an interactive concept and permits a user to check out ‘what happens if’ by changing input parameters, and detecting the effects in the result tables or diagram output.
Overview
The Teach package is the result of a series of seminars and courses on Computational Thermochemistry held by K. Hack during the last 15 years. Many suggestions of the seminar participants have been incorporated in both the text and the assignments. The Teach package helps everybody who uses it to understand that Computational Thermochemistry is a tool for application in day-to-day work but also a method for gaining insight into a sometimes relatively sobering theoretical subject.
The package assists the user in practicing the three step process which is always involved in the application of Computational Thermochemistry:
- Analysis of the practical problem in terms of input for a calculation,
- selection of the appropriate program module (and database(s)) and execution of the calculation,
- interpretation of the results in relation to the initial practical problem.
In order to execute this three step process properly the handbook links the practical assignments (given in section II) on the one hand with an outline of the theoretical background of Computational Thermochemistry (section I) and on the other with information on the actual use of the various modules of FactSage (section III, together with the slide show files of FactSage). Appropriate cross-references to sections I and III are given with each assignment in section II.
Below is given in tabular form an overview of the various applications used in the practical assignments:
Table XX - Practical Assignments in the Teach Package
1. Systems with pure substances
1. Data fore pure substances in SER-form and as relative G-functions
2. Aluminothermic welding of rails
3. Isothermal standard and non-standard reactions between Cu and Cu2O
4. Production of ultra-pure silicon by CVD
5. Gas equilibria, substance properties, combustion calculations
6. Application of the phase rule to the system Ca-C-O
2. Systems with solution phases
1. Data for solution phases / calculation of thermodynamic properties
2. Thermochemistry of an alloy system, Co-Cr-Fe
3. Thermochemistry of an alloy system, using a private database: the Cr-W system
3. Phase Diagrams
1. From the Gibbs energies to the phase diagram:
the binary system Pb-Sn
2. Zero-phase-fraction lines, learning how the work in given phase diagrams
3. Phase diagram calculations
I: CaO-MgO (treating a miscibility gap in the solid state)
II: Fe-Co-Cr (the ZPF lines are traced in an isotherm)
III: Al-Si-Zn (the ZPF lines are traced in an isopleth, constant amount of Si)
IV: Fe-Cr-O2 (log P(O2) vs x(Cr) at constant T and P)
V: Fe-C-Cr-W (an isothermal, isoplethal (constant C amount) and isobaric diagram)
VI: CaO-MgO-ZrO2 (the liquidus surface using macros and the O-option)
4. Aqueous solutions
1. Precipitation and co-precipitation in aqueous solutions
2. A leaching process for ZnO
3. A phase diagram for Cu-H2O-HCl-NaOH-H2 aqueous applications with practical axes variables
5. Process thermochemistry
1. Aluminothermic process with solution phase formation
2. An argon vacuum refinement process of a metallic melt
3. Desulphurisation of Cu2S in flowing air
4. Silicon arc furnace simulation (using a pre-fabricated SimuSage model)
Further information on the Teach package is available on request directly from GTT (info@gtt-technologies.de).
ChemApp - the thermochemistry library for your
software
|
ChemApp
provides the powerful calculation capabilities of the
ChemSage Gibbs energy minimiser (the same one that powers
the FactSage modules Equilib, Phase Diagram and OptiSage)
in the form of a programmer's library. It consists of
a rich set of subroutines which provides all the necessary
tools for the calculation of complex multicomponent,
multiphase chemical equilibria and the determination
of the associated thermodynamic properties of the system,
its phases, and their constituents.
Potential applications for the use of ChemApp
are almost limitless and can cover an extremely
diverse range of applications. Two distinctly different
groups of applications of ChemApp are possible:
-
using
it for the development of application-specific programs;
for example, for handling repetitive complex equilibrium
calculations, for analysis, and for process control
in well-defined technological areas,
-
linking
it to third-party process simulation packages for
modelling new or optimising existing processes;
for example, commercial CFD programs such as Fluent®,
CFX®, general simulation programs,
including Aspen Plus®, PRO II®
and also a company's own process simulation program.
ChemApp
is available for a wide variety of programming languages
(e.g. Fortran, C, C++, Visual Basic®,
Delphi®) and hardware platforms/operating
systems (e.g. Windows, Linux, Unix).
ChemApp
reads ChemSage (.dat and .cst) thermochemical
data files (note, .cst files can be generated by the
FactSage Equilib module).
For
detailed information on ChemApp features, ChemApp "light" versions available for download,
publications and ongoing projects together with an online
version of the programmer's manual, with complete references
to all ChemApp subroutines and dozens of code examples
in both FORTRAN and C, plus several worked examples,
consult the ChemApp section
on GTT-Technologies' web site.
ChemSheet - the spreadsheet tool for process
simulation
|
ChemSheet
combines the flexibility and practicality of spreadsheet
applications with rigorous, multi-phase thermodynamic
calculations. It was developed in a co-operation between
GTT-Technologies and VTT Chemical Technologies in Espoo,
Finland.
ChemSheet
is an add-in for Microsoft’s EXCEL™. It provides a link
between ChemApp, the programmer’s library for thermochemistry
(using the same ChemSage Gibbs energy minimiser as in
the FactSage modules Equilib, Phase Diagram and OptiSage)
and an EXCEL spreadsheet. Each application is defined
as an independent worksheet in which the entire simulation
can be done. Interaction with ChemSheet is done through
easy to use dialog boxes which provide the user with
a tool to link values of variables with cells in the
spreadsheet. The graphical capabilities of EXCEL are
available for the visualisation of the results.
One
of the major strongholds of ChemSheet is its applicability
to systems with kinetic inhibitions such as the production
of TiO2 reaction of TiCl4 with
O2. Although the equilibrium of this reaction
is on the TiO2 side it is kinetically retarded.
The effect of this constraint on the global equilibrium
with all other chemical species of the system being
fully equilibrated has been successfully modelled using
ChemSheet.
ChemSheet
requires ChemSage (.dat or .cst) thermochemical datafiles.
(.cst files can be generated by the FactSage Equilib
module.) For the inclusion of the data that permit the
kinetic calculations referred to above it is necessary
to modify the standard .dat file. A software called
ChemSage File Administration Program is available for
that purpose.
A
free demo version of ChemSheet, called ChemSheet-light,
is available. For more details on ChemSheet including
animations of ChemSheet applications and a download
of the demo version click on ChemSheet
Information.
SimuSage - the component library for rapid process
modelling
|
SimuSage
is a ChemApp-based set of Delphi components for process
simulation (flowsheeting) tasks. SimuSage has
originally been developed by SMS Demag as an internal
tool. Subsequent development work at GTT-Technologies
has turned it into a commercial product.
With
SimuSage you can develop a model for a process
using a set of "unit operations". These are comprised
of stream splitters, mixers, equilibrum reactors, iterators
and others. Build your entire model using the unit operations
in basic configurations such as by-passes or split equilibria
(to include kinetic inhibitions into your process),
or use recycle streams with (or without) internal equilibrium
in order to handle output from one stage as input to
a previous stage.
Simple
process simulations can be set up using visual programming
alone, no coding is required. When the demands in the
complexity of your simulations increase, Delphi with
its technologically advanced programming concepts and
tools offers you everything necessary to produce highly
customized applications.
The
highlights of SimuSage
are:
-
Rapid process modelling: assemble process models
involving complex thermochemistry in a minimum amount
of time
- Modern
development environment: use state-of-the-art Borland
Delphi visual programming tools
- Fast,
custom-made programs: create standalone executables
for internal or external distribution
- Limitless
extensibility and customization: all Delphi features
are available to extend SimuSage and customize your
own applications
ChemApp
reads ChemSage (.dat and .cst) thermochemical data files
(note, .cst files can be generated by the FactSage Equilib
module).
For more information, consult the SimuSage section
on GTT-Technologies' web site.
FactSage - OLI Systems Interface - the link
to the OLI Aqueous Databanks
|
The
FactSage - OLI Systems link
is no longer supported.
We are pleased to report that the
FactSage - METSIM link
is being reactivated.
A link is being developed whereby METSIM will be able to access the compound and solution thermodynamic properties stored
in the FactSage databases and perform Equilib-type calculations via the ChemApp dll.
The work is still in the development stage but it is planned to have a beta version rrady by the end of the year (2021).
When complete the link will be offfred to users who have both METSIM and FactSage installed on their computer.
For more details please contact Prof. Jean-Philiuppe Harvey (JP) at jean-philippe.harvey@polymtl.ca
Database Development and other Consulting Services
|
We offer extensive database development and other consulting
services. For more imformatuion please contact us.
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