Simulation of Reaction Dynamics for Synthesis of Energetic Materials and Resistant Coatings
Abstract
The objective of this research was the development of theoretical and computational methods to guide the efficient synthesis of HEDM (High Energy Density Matter) for use in advanced propellants and POSS (polyhedral oligomeric silsesquioxanes) for use in coatings resistant to extreme conditions such as heat and abrasion. The research centered on the design of new methodology for the simulation of hydrogen transfer reactions. The projects included the development of the following three types of approaches: grid methods for the calculation of hydrogen vibrational wave functions, nonadiabatic molecular dynamics methods for the simulation of proton transfer in liquids, and the nuclear-electronic orbital method for the incorporation of nuclear quantum effects in electronic molecular orbital calculations. The application of these approaches to hydrogen transfer reactions required for the synthesis of HEDM and POSS will provide insight into the detailed mechanisms, as well as the influence of solvent and substituents on the rates and yields. Such mechanistic information will aid in the efficient synthesis of HEDM and POSS and the design of new materials.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 10, 2004
- Accession Number
- ADA421049
Entities
People
- Sharon Hammes-Schiffer
Organizations
- Pennsylvania State University