Applications Powered by ChemApp
ASSET is PC-based tool to help engineers assess the probable
corrosion of commercial alloys used in process equipment
containing complex, hot corrosive gases. Many aspects of
equipment and process design and operation, alloy selection,
plant maintenance, and process economics are influenced by
the expected lifetimes of equipment in these environments.
ChemApp, in combination with various thermodynamic
databases, has recently been used to investigate the
stability region of PCDD/Fs over a wide temperature range,
as well as for different concentration ranges of oxygen,
chlorine, carbon, and hydrogen.
At Mannesmann Demag Metallurgy, ChemApp has been used to
develop a component library for Borland Delphi«. This
programming system, called ProMoSys«, consists of
flowsheeting components which add the capability to easily
generate stand-alone flowsheeting models to Delphi's
powerful programming language. ProMoSys thus allows for the
creation of flowsheets with a sound thermochemical basis,
something that many users miss from other flowsheeting
software. At the Institute of Chemical Engineering, RWTH
Aachen, ProMoSys has been used to develop a simulation of a
LD converter process with focus on non-equilibrium
At the University of Siegen, Germany, ChemApp has been
hooked up to a program that employs the finite difference
technique to simulate the internal corrosion of Ni-alloys
due to internal nitridation.
This recent article in the Journal of Solution Chemistry by
Erich K÷nigsberger and Gunnar Eriksson demonstrates that
industrial processes involving concentrated aqueous
solutions of salts can be modeled reliably using ChemApp
together with carefully evaluated data for the Pitzer model.
The process in question is a potassium sulfate production
process proposed in several papers and patents by
MESSO-Chemietechnik, Duisburg, Germany.
A project is currently being set up which will apply ChemApp
to calculate the surface tensions of higher order systems of
liquid alloys, molten salts, oxide mixtures, and molten
ionic mixtures. This will require only the standard
thermochemical data (i.e. the ChemSage/ChemApp
thermochemical data-file for the system in question), plus
data for the surface tensions of the pure components.
ChemSheet, an add-in for Microsoft Excel«, is currently
under development. It will enable anybody familiar with
Excel to use the whole range of functions from both ChemApp
and RATEMIX« (see below) from within their spreadsheets.
A project is currently underway where ASPEN Plus(R) (Aspen
Technology, Cambridge MA, USA), FACT (Centre for Research in
Computational Thermochemistry, Ecole Polytechnique,
Montreal, Canada), and ChemApp (GTT-Technologies,
Herzogenrath, Germany) are being linked to serve the
interests of the metallurgical and high temperature process
industries by providing access to the comprehensive
thermodynamic databases of the FACT system, as well as the
thermochemical calculation capabilities of ChemApp, in the
context of a sophisticated flowsheet simulator. Once
accomplished, it is believed that no other software, system
or combination thereof, would have a similar degree of rigor
Using evaluated thermodynamic data in conjunction with
process information, the programs ChemSage and ChemApp have
been used to simulate the formation of dioxins in the
off-gas of a sinter plant.
This short text describes a very interesting example of what
can be achieved when combining a CFD program with ChemApp.
In this case, British Steel linked ChemApp to CFX (AEA
Technology). It is demonstrated that performing complex
multicomponent, multiphase equilibria from within a CFD
program is a powerful tool that allows one to investigate
problems for which previously no other suitable tool has
The RATEMIX« algorithm is designed to combine multicomponent
thermodynamics with reaction kinetics and heat transfer by
using the image component method in Gibbs energy
minimization. The algorithm enables calculation of
simultaneous heat and mass transfer effects in a chemically
reacting multiphase system.
The novel RATEMIX« method can be applied
to dynamic chemical systems with simultaneous mass and heat
transfer for which the salient thermochemical properties and
reaction rate parameters are known. Among other
applications, the RATEMIX« procedure was used to simulate
the calcination of acidic titanium hydrate in a
countercurrent rotary kiln.
The ┼bo Advisor is a Windows-based program that can be used
by designers and operators of 'black liquor recovery
boilers' used in kraft pulp mills to predict a variety of
furnace and flue gas chemistry phenomena. It provides the
possibility to improve the design and operation of boilers,
to increase their functional life and yields, and to reduce
Since ChemApp is available in form of a DLL too, even Delphi
can be used to build an application around ChemApp. As a
Delphi program simulating a Scheil cooling sequence of
ZrO2-MgO-CaO alloys has been written in just two days,
including a complete graphical user interface!
ChemApp is used as a module for CFD programs, adding complex
equilibrium calculation capabilities to computational fluid
dynamics programs. The first step was made by Hannu Sippola,
adding an early version of ChemApp to CHAM's Phoenics:
Simulation of SO2 Oxidation in a Waste Heat Boiler. In
cooperation with CHAM, the link between Phoenics and ChemApp
will become officially supported, and currently several
illustrative example applications are in the works.
ChemApp is used in numerical calculations to qualitatively
reveal several features of YBaCuO growth.
With the help of ChemApp, improved multielement high
temperature coatings are developed in this CRAFT project.