William H. Ilsley/Dwight J. Patterson

wilsley@framk.mtsu.edu/dpatters@mtsu.edu

Dr. Earl F. Pearson

Chemistry

N/A

DSB 216

Upgrade of Existing Technology

N/A

We propose the purchase of several commercially available computational chemistry software packages to support our undergraduate and graduate courses in physical, inorganic and polymer chemistry. We are attempting to develop a computational chemistry and a virtual polymer program in the department that has as its goal to introduce students to the basic concepts of molecular modeling and computational chemistry. We are in the process of outfitting a lab that will be used to support several of the courses offered in the department. One of the primary goals for this lab is to introduce students to a variety of commercially available software packages and computer systems that they will be exposed to as they move into industry or go off to graduate school. In line with this goal we are requesting that the software packages listed below be purchased. These packages will be used to introduce undergraduate and graduate students to several computational methods that are currently unavailable in the department. These include: 1) Prediction of polymer properties based on structure-property relationships (QSPR), 2) Methods for investigation of polymer structures and properties, 3) Methods for creating structure-acitivity or property relationships (QSAR/QSPR) to help explain the observed behavior of compounds and then predict the activities or properties of new ones, 4) Density function theory, and 5) Crystal structure analysis. This software may potentially be used by every undergraduate chemistry major (40-60 students/year) and graduate students (25-30 students/year). This modelling technology will be used to support and enhance several of the courses and labs offered in the department. The department has already acquired two SGI Origin 200 servers and nine SGI O2 workstations that can run the requested software.We will develop and modify existing materials for our physical chemistry (5-10 students/year), inorganic chemistry (20-40 students/year), advanced inorganic chemistry (6-19 students/year) and polymer chemistry(10-15 students/year) courses that will utilize the software requested. The software will be particularly useful to graduate and undergraduates doing research. It will allow these students to visualize, study and predict the properties of the molecules before they synthesized. The molecule with the most promising property or properties will be targeted for synthesis and its actual properties evaluated versus the predicted properties.