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. 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. Animated simulations with varying reaction rates are possible.

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

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

Outstanding features:

Tutorials, hints and examples

Documentation

Technical 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

CHEMSIMUL sample data files

A gallery of sample data files for various studies conducted by CHEMSIMUL is available here.

How to acquire CHEMSIMUL

The price for the full CHEMSIMUL is EUR 700. (Purchase Information).
To obtain a license key, please print the standard CHEMSIMUL License Agreement.
Fill it out, sign it, and send it as specified at the bottom of the form.
For more information, please contact the authors (chemsimul@risoe.dtu.dk).

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_256.exe (850 kB)

Classic version

The classic version of Chemsimul (command-line version for DOS as well as Linux) are available free of charge for registered users.

Authors