Generalized Electrical Response for Extended Molecular Systems

Indiana University, Bloomington IN

Investigators

Abstract

Clifford Dykstra of Indiana University-Purdue University at Indianapolis is supported by the Theoretical and Computational Chemistry Program for research that aims to provide new and more detailed understanding of molecular electrical response, both for isolated molecules and for extended assemblies of molecules. This effort includes a series of high-level ab initio evaluations of properties, and the modeling or representing of these properties through transferable tensor quantities associated with specific atoms in specific bonding environments. Applications will include learning how external electrical environments can control or affect nucleation and conformational changes in molecules, the alignment of aggregating molecules, and electrically operated molecular switches. Other applications involve the affects of the surrounding molecular medium on response properties of molecules, in particular on nonlinear response to applied fields. The outcomes of this research are expected to enable a generalized response analysis of interactions necessary for a variety of useful predictions, yet be simple enough for large-scale molecular simulations. Useful applications to nanoscale data storage technology are anticipated. This project will enable better models of intermolecular interaction to be built, including those systems that are amenable to both quantum and classical description. Research outcomes are expected to enable useful applications to nanoscale data storage technology via electronic control of molecular orientation and conformation.