UNIVERSITY OF IDAHO: MOLECULAR MODELING PROPOSAL

Carnegie-Mellon University, Pittsburgh PA

Investigators

Linked publications & trials

Abstract

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Molecular modeling has greatly expanded our research capabilities here at the University of Idaho, however the more we learn to use the few programs we have, the more we use computational modeling and weve filled up our processors. In short, that is why we need access to TerraGrid, for the computing power, the programs, and the expertise to continue our research into selective flocculation, high-temperature radiation damage, and magneto-resistance just to name a few. More specifically we are looking at zinc oxide as a semiconductor due to its unique properties when subjected to a magnetic field;we would like to use TerraGrid to fully examine these properties. Our objective is to use appropriate force fields to show the influence on ZnO conductivity due to 1) magnetic field, 2) lattice strain and deformations due to nano-size and total number of atoms, 3) influence of number of doping atoms. For our experimentally produced nano-cluster material, exposure to a magnetic field turns a resistor into a conductor. We have achieved the reverse with other new sputtered-material combinations. To illustrate what we are looking for, we used a semi-empirical method with the potential field TNDO in Hyperchem. Our current HyperChem TNDO data base does not extend to Zn and Co, access to TeraGrid will allow us to run actual and large scale computations that we may use to direct our lab research and draw conclusions.