Chemical Dynamics Studies of Reactions in Energetic Materials
Abstract
A theoretical/computational research program to develop methods, simulate complex reactions, and investigate the fundamental chemical dynamics of reactions of nitramine energetic materials occurring under various experimental conditions has been carried out. The focus of the research was on RDX (hexahydro-1,3,3-trinitro-s-triazine), however, the reactions of several related systems were studied. While the goal of the research was to develop accurate models for and a better understanding of the reactions of cyclic nitramines, the work has extended and improved the theoretical and computational methods for treating rate processes in complicated molecules and systems of molecules. Since the goal was realistic simulations of the reaction dynamics, the formulation of accurate potential energy surfaces was a crucial part of the work. We have developed methods for formulating accurate surfaces by using limited amounts of empirical and ab initio results. Classical methods were used in order to realistically treat the full dimensionalities of the systems. Reaction rates were calculated by using classical trajectory simulations, diffusion theory, and Monte Carlo variational transition state theory. Semiclassical methods were developed to treat multidimensional effects in proton tunneling.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 06, 1997
- Accession Number
- ADA332276
Entities
People
- Donald L. Thompson
Organizations
- Oklahoma State University–Stillwater