Calculated Rates of Water-Exchange on Large Aqueous Aluminum Nanoclusters.
EMSL Project ID
10902
Abstract
We request 75,000 processor hours on the EMSL supercomputer mpp2 in order to simulate the pathways for exchange of a bound water between the GaAl12 cluster and an aqueous solution. Specifically, we intend to use the software package NWCHEM to constrain the likely transition states for solvent exchange at a high level of theory (DFT-B3LYP, 6-31 G* basis set) using explicit treatment of the solvent surrounding the GaAl12 ?-Keggin molecule.
Project Details
Project type
Capability Research
Start Date
2004-09-01
End Date
2005-11-21
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members