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Interfacial Interactions of DMMP with Titanium Oxide Surfaces


EMSL Project ID
44891

Abstract

The scope of this EMSL 5% proposal is to calculate the interaction energies between dimethyl methylphosphonate (DMMP) and a hydrolyzed titanium oxide surface (Ti11O40H36) for 10 different geometries at the MP2 level of theory and the BSSE correction approach. These MP2 calculations are capability class calculations that can only be completed on EMSL's Chinook supercomputer because of its unique hardware capabilities. Attempts by the PI's collaborators, Hase and coworkers from Texas Tech University, to run the simulations on their local clusters have been unsuccessful. These 10 capability calculations are the final piece needed to complete a joint manuscript by Hase and coworkers at Texas Tech University and the PI. The work will be done by the PI during off-hours.

Project Details

Start Date
2011-04-25
End Date
2012-04-29
Status
Closed

Team

Principal Investigator

Wibe De Jong
Institution
Lawrence Berkeley National Laboratory

Related Publications

Yang L, R Taylor, WA De Jong, and WL Hase. 2011. "A Model DMMP/TiO2 (110) Intermolecular Potential Energy Function Developed from Ab Initio Calculations." PNNL-SA-80222, Pacific Northwest National Laboratory, Richland, WA. [Unpublished]