VMD-L Mailing List

From: Joshua D. Moore (joshuadmoore_at_gmail.com)
Date: Wed May 23 2012 - 11:22:23 CDT

Dear Colleagues,

This is just a note to announce the details of the 7th Industrial
Fluid Properties Simulation Challenge, which are now available on the
web:

http://fluidproperties.org/7th

The Industrial Fluid Properties Simulation Challenge is an open
competition organized by the Computational Molecular Science and
Engineering Forum (CoMSEF) of the American Institute of Chemical
Engineers (AIChE), the American Chemical Society (ACS), Army Research
Lab, Case Scientific, National Institute of Standards and Technology,
DuPont, ExxonMobil, The Dow Chemical Company, 3M, and Wittenberg
University. The goals of the competition are to drive improvements in
the practice of molecular modeling, formalize methods for the
evaluation and validation of simulation results with experimental
data, and ensure relevance of simulation activities to industrial
requirements.

The 7th challenge will focus on predicting adsorption isotherms of
n-perfluorohexane (n-C6F14) in BCR-704 Faujasite type zeolite.
Benchmark adsorption experiments (which can be used to validate
models) have recently been carried out by Quantachrome scientists for
nitrogen and argon in BCR-704 zeolite and are available on the website
to download.

We hope you'll take a look at the challenge problem and consider
participating.  We also welcome any feedback that you may have
regarding the 7th challenge or any ideas for the future.

Sincerely,

Industrial Fluid Properties Simulation Challenge Committee