MRI: Hardware for Computational Chemistry of Reaction Mechanisms Related to Energy and the Environment

University Of North Carolina At Asheville, Asheville NC

Investigators

Abstract

With this award from the Major Research Instrumentation Program, Professor George Heard from University of North Carolina Asheville and colleagues Bert Holmes and Sally Wasileski will acquire a 480-core computer cluster with a set of terminals. The proposal is aimed at enhancing research training and education at all levels, especially in areas such as (a) substituent effects for the 1,2-FCl interchange reaction; (b) computational investigation of the 1,2-interchange reaction of halogens and pseudo-halogens; (c) computational investigation of the Wagner-Meerwein rearrangement mechanism; (d) computational investigation of catalytic reaction mechanisms for hydrogen generation from alcohols; (e) 1,1-HX elimination reactions of halogenated ethanes; and (f) studies of the rearrangement and elimination processes using the Quantum Theory of Atoms In Molecules (QTAIM). Computer systems and clusters of computers are used by chemists and biochemists to investigate reactions and the properties of chemicals and materials using theoretical models and programs. The computer calculations are used, often along with experimental data, to model and better understand many types of complex chemical and biological phenomena. They are also used to predict results and guide experiments. This resource will be used in research and in course work by undergraduate students and faculty at the University of North Carolina Asheville.