||Edwards Air Force Base, CA 93524
The AFRL/RQRP Propellants Branch designs, develops, and transitions new energetic ingredients and novel inert materials for advanced applications in chemical propulsion of rockets, missiles, and satellites. A key component of this R&D effort is the utilization of predictive, physics-based computational chemistry methods to guide and streamline the discovery and synthesis of these materials. For example, theoretical techniques such as high level electronic structure methods (e.g., density functional theory, perturbation theory, coupled cluster theory, and multiconfigurational self-consistent field methods) and classical molecular dynamics are used to make accurate predictions of key properties to identify promising target compounds and materials, to explore possible synthetic routes, to provide critical spectroscopic fingerprints, and characterize combustion and decomposition characteristics in expected propulsion applications and conditions. The computational work is done in close collaboration with several on-site experimental research groups and academic collaborators, with research areas including, for example, the discovery and development of new, high performing energetic materials, suitable catalysts, and inert materials that can withstand the rigors of extreme environments. High performance computing (HPC) technologies, available via the DoD High Performance Computing Modernization Program, play an essential role in this work due to the demanding computational requirements associated with the chemical complexity, size, and timescales of the systems of interest.
Andrew Guenthner, Sean Ramirez, Michael Ford, Denisse Soto, Jerry A. Boatz, Kamran Ghiassi, and Joseph Mabry, "Organic Crystal Engineering of Thermosetting Cyanate Ester Monomers: Influence of Structure on Melting Point", Crystal Growth and Design, 16, 4082-4093 (2016).
Robert J. Buszek, Claron J. Ridge, Samuel B. Emery, C. Michael Lindsay, and Jerry A. Boatz, "Theoretical Study of Cu/Mg Core-shell Nanocluster Formation", J. Phys. Chem. A, 120, 9612-9617 (2016).
Jiang Yu, Jerry A. Boatz, Xin Tang, Zachary A. Hicks, Kit H. Bowen, and Scott L. Anderson, "Borane-Aluminum Surface Interactions: Enhanced Fracturing and Generation of Boron-Aluminum Core-Shell Nanoparticles", J. Phys. Chem. C, 121, 14176-14190 (2017).
Energetic materials; Quantum chemistry; Computational molecular chemistry; High-performance computing;