a national resource for computational science education

HOME BWPEP Shodor Blue Waters

View Position
Project TitleDeveloping high precision potential energy functions for energy applications
SummaryThis undergraduate internship is a project to develop a highly accurate potential energy surface for methane and formaldehyde to aid in modeling of storage and separations of molecules involved in combustion. This work builds on our groups successful efforts in developing highly transferable, accurate fully polarizable potential models for hydrogen and carbon dioxide.
Job DescriptionThese models will then be used in modeling sorption and catalysis of these molecules in metal organic materials – where our group has a track record of effective simulations – especially concentrating on the role of polarization interactions in inhomogenous media. The resulting potentials will be integrated into our highly parallel (Grand Canonical, Canonical, Microcanonical, hybrid) Monte Carlo sorption code and the student will conduct Grand Canonical simulations of gas mixtures in metal organic materials. These are conducted in a massively parallel environment to explore the large chemical space associated with metal organic materials.
Conditions/QualificationsGiovanni Quiel s a double major in chemistry and chemical engineering and is at USF and is highyl qualified with coding experience.
Start Date05/09/2011
End Date05/08/2012
LocationUniversity of South Florida Department of Chemistry
Brant Tudor