This subject is also interesting to be modelized. The phenomena of diffusion, adsorption or desorption of gas on the surface of the catalyst, e.g. zeolite, is also challenging subject. Some softwares have been created to do MM/QM (Molecular-mechanic and Quantum-Mechanic) simulation to approch and study the phenomena. This is the list of that possible software:
1. Music – Multipurpose Simulation Code.
This is a code written in Fortran by Snurr Research Group in Northwestern University. This code is design to do a object oriented molecular simulation. Currently, it is used for diffusion and adsorption in zeolite but it can be extended since it is a basic code. It is available free in http://zeolites.cqe.northwestern.edu/Music/music.html.
2. Towhee or MCCCS Towhee.
This software is written by J. Ilja Siepmann’s research group in 1994. The simulation is molecular based on Monte Carlo. MCCCS itself is abbreviation of Monte Carlo for Complex Chemical System. You can browse the capability and also download it in http://towhee.sourceforge.net/index.html.
3. DL_Poly
DL_POLY is a general purpose serial and parallel molecular dynamics simulation package developed at Daresbury Laboratory by W. Smith, T.R. Forester and I.T. Todorov. DL_Poly is licensed software but you can have it individually under an academic license, means free for scientist for not commercial uses. More information can be seen in http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/index.shtml
