Innovating Energetic Materials Chemistry Using Electrosynthesis and Data Science
Abstract
(Approved for Public Release) This proposal focuses on (1) uncovering new electrochemical technologies that facilitate the synthesis, of energetic materials and (2) developing mechanistically interpretable statistical models to understand the decomposition of energ,etic compounds. Improved processes for the generation of high-performance reactive materials is crucial to modern naval research and, weapon technology. Although the design and formulation of explosives are rapidly advancing, efforts to develop more efficient, sust,ainable, and safer protocols for the preparation of these organic compounds remain largely in a nascent stage. The discovery of newc,hemical reactions that circumvent the use of hazardous chemicals and proceed under milder conditions will increase the synthetic and, cost efficiencies of currently known energetic materials and may also enable access to new structures that would be difficult to ob,tain through traditional processes. In this context, electrochemistry represents an attractive approach to meet the prevailing trend,s in energetic materials sciences. In particular, electrochemistry allows for the generation of highly reactive intermediates in sit,u from readily available starting materials via direct electron transfer, thus avoiding the use of high-energy chemicals and the gen,eration of hazardous byproducts. Despite its numerous attractive attributes, electrochemistry has been used only sparingly for thepr,eparation of energetic materials. Thus, there exists a clear impetus for inventing new reaction strategies to improve the scope of s,ynthetic electrochemistry and provide new platforms for synthetic innovations. Toward this end, we obtained preliminary proof of con,cept that electrochemical reactions can enable the synthesis of existing and novel energetic molecules from simple starting material,s. Built on these results, we will further explore electrochemistry in the synthesis of a collection of compounds with prominent exp,losophores such as triazoles, nitramines, gem-dinitro groups, and nitroarenes. Furthermore, we aim to develop a data-driven workflow, to systematically elucidate the key properties of energetic compounds and advance statistical models with predicting power. The dev,elopment of these proposed transformations and statistical models will represent significant advances for the field of energetic mat,erials
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Dec 10, 2021
- Source ID
- N000142212028
Entities
People
- Song Lin
Organizations
- Cornell University
- Office of Naval Research
- United States Navy