Theory-Guided Synthesis of Alkali Metal Tetrahyroborate Materials for High-Hydrogen-Content Fuels and Propellants
Abstract
The focus of this research is to develop theoretical methods that advance the characterization, synthesis, and discovery of crystalline alkali metal tetrahydroborates (AMTs), a broad class of materials with potential rocket-fuel and propellant applications. AMTs exhibit dramatic diversity in both composition and molecular structure, creating an intractable “search-space” of candidate materials and synthetic targets. Furthermore, the accessibility of a particular synthetic targets is governed not only by the thermodynamic stability of its crystal morphology, but also the kinetic pathways that lead to that target versus unwanted alternatives. Accurate molecular simulations have the potential to address these challenges, by allowing for the calculation of (i) reaction pathways associated with synthesis and decomposition, (ii) the relative thermodynamicstability of different crystal polymorphs, and (iii) the nucleation processes that determine the relative kinetic accessibility of different polymorphs. We propose the development of a powerful new quantum embedding approach that provides a high-level description of the electronic wavefunction in spatially localized regions, while preserving a low computational cost that allows for the simulation of long-timescale molecular dynamics trajectories. Working in collaboration with AFRL researchers (Drs. S. Schneider and J. Mills), we will develop these methods into a user-friendly molecular simulation package, and we will employ this package to characterize the formation, stability, and decomposition of crystalline AMT materials.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- May 02, 2017
- Source ID
- FA95501710102
Entities
People
- Thomas M Miller
Organizations
- Air Force Office of Scientific Research
- California Institute of Technology
- United States Air Force