Accession Number:

ADA464311

Title:

Simulation of Reaction for the Design of Energetic Materials, Resistant Coatings, and Laser Protection Devices

Descriptive Note:

Final rept. 1 Jan 2004-31 Dec 2006

Corporate Author:

PENNSYLVANIA STATE UNIV UNIVERSITY PARK OFFICE OF SPONSORED PROGRAMS

Personal Author(s):

Report Date:

2006-12-01

Pagination or Media Count:

16.0

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.

Subject Categories:

  • Physical Chemistry
  • Safety Engineering

Distribution Statement:

APPROVED FOR PUBLIC RELEASE