ChemAppÖ

   

The thermochemistry library for your software

     
       

ChemApp opens up new horizons for use of thermochemical calculations across a wide spectrum of applications. It offers you great flexibility to design and implement ChemSage calculation techniques in whichever way YOU want"

   

ChemApp provides the powerful calculation capabilities of ChemSage 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 energy balances.


 

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 phenomena.

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.

  • Solidification simulations with ChemApp

Two papers have been presented and published by the Casting Institute of the RWTH Aachen which describe solidification simulations that combine a microscopic model, a macroscopic model, and ChemApp: Macroscopic modeling of the microstructural evolution in castings using thermodynamic formulated phase diagrams and Coupling of a macroscopic solidification simulationwith a micro model and thermodynamic calculations of phase diagrams

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 and completeness.

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 been available.

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 environmental problems.

  • ChemApp and Borland Delphię

Since ChemApp is available in form of a DLL too, even Delphi can be used to build an application around ChemApp. As a demonstration, 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 and CFD

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.