Subject: Sorption isotherm simulation

From: Swang Ole <[email-masked]>
Date: Sat, 13 Jul 2002 18:15:35 +0200

Dear all,
 
I need to perform simulations of isotherms for adsorption in crystalline
microporous materials. Sorption energies are small; in the van der Waals
range. So far, I have used an MC approach, as implemented in the SORPTION
package sold by Accelrys. However, the software only is licensed for an old,
slow workstation used by a number of people, severely limiting my
possibilities. In the literature, most groups appear to use homebrew
software for this kind of work. Some questions:
 
What kind of software is available for this kind of calculations?
Preferrably capable of grand canonical ensemble simulations. Two-body
potentials will be sufficient.
 
MC appears to be the favoured method for sorption calculations. Is simulated
annealing a feasible alternative (I'd probably have to revert to non-grand
canonical ensemble)?
 
Any advice will be highly appreciated. I'll summarize if asked to do so.
 
Thanks in advance,
 
Ole Swang