Grant: $470,000 - National Science Foundation - Jul. 4, 2009
60% voted satisfied - 40% voted not satisfied - 5 vote(s) cast
Award Description: Peter Rossky of the University of Texas, Austin, is supported by an award from the Theoretical and Computational Chemistry program to carry out research on quantum mechanical simulation of chemical dynamics in condensed phases. The research focuses on three project areas 1) the study of anionic water clusters, i.e. a water cluster with an extra electron; 2) the further development of an approximate method to include quantum effects in molecular dynamics simulations; 3) the study of the electronic and nuclear dynamics of conjugated organic polymers. The techniques developed by the PI and his research group are enhancing the ability of molecular modeling to be used as a tool in critical areas such as advanced materials design, pharmeceutical discovery and nanoscale enginering. The study of anionic clusters promises to increase our understanding of important atmospheric processes, while the applications to organic polymers provides insights needed to develop new photovoltaic materials.
Project Description: Progress in the development of quantum dynamics algorithms and their application to condensed phase dynamics remains good. We have developed new results related to non-equilibrium ensembles of charged clusters and to electronic dynamics in polymers. We expect two papers reporting these results to be submitted for publication in the next quarter. We are also pursuing completely new algorithms for nuclear quantum dynamics which is a longer term effort.
Jobs Summary: A POSTDOCTORAL FELLOW (0.50 FTE) and GRAD RES ASST(0.24 FTE) were appointed to this project for a total of .75 FTE. Calculations of Number of Jobs were made using OMB guidance. (Total jobs reported: 1)
Project Status: Less Than 50% Completed
This award's data was last updated on Jul. 4, 2009. Help expand these official descriptions using the wiki below.