DTU Risø Campus Technical University of Denmark

Overview

CHEMSIMUL is a computer program for simulation of chemical kinetics. It can model complex reactions, in particular radiolytic processes with pulse trains, or radiolysis from nuclear waste. It contains a translator module and a module for solving the resulting coupled nonlinear ordinary differential equations. There is also a module for verifying the mass balance as well as stoichiometric balance. Heterogeneous processes can be simulated by so-called exchange equations. These and Refreshable Parameters are powerful tools for calculating many physico-chemical quantities, e.g. the ionic strength. Sequental simulation is possible if the reaction volume is exposed to changing physical conditions.

The main computer platform for CHEMSIMUL is the Windows PC (XP or later). CHEMSIMUL comes with a Graphical User Interface (GUI).

Comments, improvement suggestions, and error reportings are welcome and should be directed to the authors (chemsimul@risoe.dtu.dk).


 

 

Outstanding features:

  • Input: Standard chemistry notation
  • Unlimited number of reactions
  • Unlimited number of reactants
  • Pulse radiolysis
  • Irradiation chemistry
  • Chemistry from high level waste radiation
  • Exchange equations for physical phenomena
  • Decaying isotopes and their affiliations
  • Check of mass balance
  • Check of stoichiometric balance
  • Heterogeneous and transport processes
  • Rate constants with temperature dependence
  • Flexible plot and print expressions
  • Variable items simulated by Refreshable Parameters
  • Ionic strength calculations
  • Sequential simulation
  • Tutorials and examples

    Getting startedsee here
    Introduction to graphicssee here
    Mass balance and Stoichiometry in Chemsimulsee here
    Proper formulation of chemical equilibriasee here
    Exchange equationssee here
    Radiolysissee here
    Refreshable parameterssee here
    Dilutionsee here
    Sequential simulationsee here

    Technical issues

    List of the most common filetypes used by CHEMSIMUL.

    A classic version of CHEMSIMUL running in command mode (DOS and Linux) is available, using the same input and output format as the GUI version.
    CHEMSIMUL has successfully been tested on Linux under Wine from Redhat Enterprise 5.

    Price

    The price of a full CHEMSIMUL license is EUR 700.
    The CHEMSIMUL license admits at any time installation of the most recent version of the program, free of charge.

    A demo version is available free of charge.

     

    How to acquire CHEMSIMUL

    To be able to run the CHEMSIMUL program, a license key is required.
    To obtain a license key, please print the standard CHEMSIMUL License Agreement.
    Fill it out, sign it and e-mail a scanned copy or post it to:

    Gitte Ravnebjerg
    IT-Service
    Technical University of Denmark
    Risø Campus
    P.O.B. 50
    DK-4000 Roskilde
    Denmark
    phone: +45 4677 5502
    e-mail:Chemsimul@risoe.dtu.dk

    You will then receive the license key by e-mail. An invoice will be sent to you.
    Details about Purchase and Payment see here.

    The full version of CHEMSIMUL, including test data, can be installed here (CHEMSIMUL version 3.81).
    The classic version of CHEMSIMUL (command-line version for DOS as well as Linux) are available free of charge for registered users.

     

    Free demo version

    A free demonstration program called CHEMSIMUL_Demo (GUI version), which has restrictions on the number of reactions and species, is available for free use and redistribution. The documentation is the same as for the unrestricted CHEMSIMUL.
    CHEMSIMUL_Demo (including the small data examples) may be installed from here:  Chemsimul_Demo_381.exe (960 kB)

     

    CHEMSIMUL sample data files

    A set of sample data files for CHEMSIMUL is available here.

     

    References

    An up to date model description is found as a pdf file here: Risoe-R-1630-update (483 kB)
    The official model description as a pdf file: Risoe-R-1630
    The original CHEMSIMUL report from 1984 (pdf file): Risoe-R-395.pdf (3.6 MB)

    Notes and papers:

    Modelling dilution using exchange equations in CHEMSIMUL (by P. Bouniol, CEA, Saclay): Dilution.pdf
    Radiolytic processes in cement ... (by P. Bouniol, CEA, Saclay and E. Bjergbakke, Risø): JNM-CL-0620.pdf

     

    Authors

  • Peter Kirkegaard
    Applied Mathematician, Ph.D.
    DTU - Risø Campus, Roskilde, Denmark
  • Erling Bjergbakke
    Bjergbakke Chemical Consulting
    Roskilde, Denmark
  • Jens V. Olsen
    System Programming Analyst
    DTU - Risø Campus, Roskilde, Denmark
  • Webmaster18 May 2016