The General Concept

ChemApp is a programmer's library consisting of a comprehensive set of subroutines, based on the thermodynamic phase equilibrium calculation module of ChemSage [Eri90], today: FactSage. It permits the calculation of complex, multicomponent, multiphase chemical equilibria and their associated extensive property balances. ChemApp is available as object code for a wide range of platforms and as a Dynamic Link Library (DLL).

  •  Flexibility, Modularity and Thermochemical data

ChemApp uses the 'engine' and data handling capabilities of the renowned FactSage thermochemical application program. You find the same speed and reliability of convergence of calculations. You can use the same thermochemical data combined with the same comprehensive library of models for non ideal solution phases. ChemApp is modular, which makes it easy to integrate into third party applications and also facilitates the incorporation of future improvements and extensions.

  • Easy to Program

Only three stages of simple programming are necessary to proceed from initialization of ChemApp to collection of results:

  1. Initialize the interface, read a thermodynamic data-file, and adjust the chemical system.
  2. Set the initial conditions for the equilibrium calculation
  3. Perform the calculation and collect results

Find out more about how to use ChemApp to add robust thermodynamics for process simulation and Integrated Computational Materials Engineering (ICME) and about how easy it is to use ChemApp!

 


 

ChemApp was developed by Gunnar Eriksson, based in part on work done in the framework of a European Science project when at the Lehrstuhl für Theoretische Hüttenkunde at the RWTH Aachen, Germany ([Eri94],[Eri95]). Portions developed in cooperation with Surendra Saxena and Pingfang Shi.