Accession Number:

ADA359255

Title:

Chemical Dynamics Studies of Reactions in Solids

Descriptive Note:

Final rept. 1 Apr 95-30 Sep 98

Corporate Author:

OKLAHOMA STATE UNIV STILLWATER DEPT OFCHEMISTRY

Personal Author(s):

Report Date:

1998-09-01

Pagination or Media Count:

12.0

Abstract:

The research performed with support by AFOSR grant F49620-95-1-0310 for the period April 1, 1995 to September 30, 1998 is described. Theoretical methods and atomic-level models were developed for studies of fundamental processes and properties of potential HEDM materials. The long-term goal of this research is to perform molecular dynamics and Monte Carlo simulations of the various kinds of processes, including chemical reactions, for systems that display the properties inherent in high-energy high-density materials. This research lays the groundwork for that by providing the theoretical and computational methods as well as accurate molecular and crystal models for important types of energetic systems for example, molecules such as NTO 5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one and ADN ammonium dinitramide. Classical dynamics simulations of molecular isomerization in a solid Ar matrix were performed for a prototypical energy material HONO. A significant part of this project was the refinement of chemical dynamics methods for multidimensional problems. A new method was introduced in this work that can be used for accurate treatment of quantum effects such as tunneling in many-atom systems. A fundamental analysis of the failure in some cases of classical mechanics to accurately account for the behavior of zero-point energy was also presented. A method based on simple transtion-state theory was developed for computing the rates of mass migration in solids it was demonstrated for various kinds of atoms in rare gas matrices, and the results are in good agreement with experiment.

Subject Categories:

  • Physical Chemistry
  • Theoretical Mathematics
  • Atomic and Molecular Physics and Spectroscopy

Distribution Statement:

APPROVED FOR PUBLIC RELEASE