(Revised
June 21, 2005)
FactSageTM
www.factsage.com是Thermfact/CRCT (Montreal, Canada)
www.crct.polymtl.ca
和 GTT-Technologies (Aachen, Germany) www.gtt-technologies.de 合作开发的热力学计算软件与数据库系统。
GTT-Technologies 与 Thermfact/CRCT
都提供了一些列软件产品，这些均能使用FactSage数据库(*.cst files)或者增强FactSage软件的适用场合。除此之外，其它软件开发者也在他们自己的软件中编写了与FactSage数据与软件的借口。 下面即为这些产品的部分简要列表。
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
|
.
has developed commercial computer software and databases
that simulate aqueous-based chemical systems and employ
a predictive thermodynamic framework for calculating
the physical and chemical properties of multi-phase,
aqueous-based systems.
The core data are stored in the OLI Databank
(Public.ddb) that contains thermodynamic, transport,
and physical properties for 79 inorganic elements (including
actinides, heavy and precious metals) and their associated
aqueous species applicable in the following ranges:
temperature, -50 to 300 °C; pressure, 0 to 1500 bar;
ionic strength, 0 to 30 molal.
The
FactSage module Equilib is able to access
the OLI Databank and perform routine equilibrium
calculations.
The link requires both OLI Stream Analyzer and
FactSage be installed on the same PC. The OLI
Systems interface software is supplied through OLI
Systems, Inc. For detailed information on the interface
including sample calculations click on FactSage
and the OLI Databank.
METSIM.
is a Chemical Processing simulator that consists of
generic unit operation modules with chemistry and process
controls can quickly model complex flowsheets for mass
and energy balances. Empirical, equilibrium, kinetic
or other data can be added in tabular or equation form
to tune the model to accurately predict process performance.
Once steady state models are functioning, they can be
converted to dynamic models for complete process analysis.
METSIM
is currently being used worldwide by hundreds
of companies to model a wide range of chemical and
metallurgical processes. It is particularly well-suited
for modeling complete hydrometallurgical and pyrometallurgical
plants. Using METSIM's thermodynamic database,
heat balances can be calculated with ease. Output includes
the total heat for each unit operation. METSIM
calculates heat losses from furnaces based upon dimensions
and heat transfer coefficients.
A
link between METSIM and FactSage has been
developed that employs Equilib
Macro Processing. The link enables METSIM to access
the FactSage databases and perform equilibrium calculations
just like a regular Equilib calculation. The link requires
both METSIM and FactSage to be installed
and running on the same PC.
The
METSIM - FactSage Link is still under development.
It is currently being tested on modeling the Teck Cominco
CDF (Continuous Drossing Furnace) that include FactSage
Equilib calculations involving multicomponent multiphase
alloy, matte, slag, solid and gas equilibria.
Database Development and other Consulting Services
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- under development -
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