Simulation of Reaction for the Design of Energetic Materials, Resistant Coatings, and Laser Protection Devices
Abstract
The objective of this research was the development of theoretical and computational methods to guide the design and characterization of materials relevant to the Air Force. The research centered on the development of new methodology for the simulation of hydrogen transfer reactions. The method development focused mainly on the nuclear-electronic orbital method for the incorporation of nuclear quantum effects in electronic structure calculations. Other projects included simulations of proton transfer reactions in condensed phases, calculations of vibronic couplings for self-exchange hydrogen transfer reactions, and computational studies of hydrogen bonding properties in ionic liquids. The applications of these novel computational approaches to materials relevant to the Air Force are providing information that should aid in the design and characterization of these materials. Ionic liquids are of interest to the Air Force due to the wide range of technological applications, including the development of highly energetic and environmentally benign propellants.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 2006
- Accession Number
- ADA464311
Entities
People
- Sharon Hammes-Schiffer
Organizations
- Pennsylvania State University