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 IU Trident Indiana University

Gas Phase RDX Decomposition Mechanism Pathways using CCSD(T) the Gold Standard of Quantum Chemistry

Project Leads: PI: Dr. Nigel Richards (Department of Chemistry & Chemical Biology, Indiana University Purdue University Indianapolis, Indianapolis, IN 46202, USA) Lead: Dr. Robert Molt Jr. (Department of Chemistry & Chemical Biology, Indiana University Purdue University Indianapolis, Indianapolis, IN 46202, USA)Associated Scientists: Dr. Rodney Bartlett, Dr. Thomas Watson, Alexandre Bazante (all three affiliated to Quantum Theory Project, University of Florida, Gainesville, FL, 32611)

Research made possible by:  High Performance Systems (HPS), Scientific Applications and Performance Tuning (SciAPT); Big Red II supercomputer

Using the current consensus most accurate quantum many-body methodology, we have determined that HONO elimination chemistry has a much lower energetic barrier than NN homolysis.
Figure 1. Using the current consensus most accurate quantum many-body methodology, we have determined that HONO elimination chemistry has a much lower energetic barrier than NN homolysis.
Critical information has been provided toward the development of new chemical explosives for military application. Explosives have varying stability, which inherently is a Goldilocks problem. If the explosive is too stable, it may not go off when it is needed; if it is too unstable, it may go off prematurely. The research team has characterized the chemical mechanism by which C4 explosive works, allowing for the further design of new explosives with greater or lesser stability. The research team has also offered several new designs for explosives, which would detonate more quickly and less quickly and is developing similar models for higher-yield explosives.

The chemical mechanism of RDX (C4 explosive) has been debated without conclusion for 70 years. The research has provided a very strong piece of evidence toward a conclusion. There are two critical pieces to establishing the mechanism: barrier and angular momenta. They have provided decisive estimates to the barrier of chemical reaction, due to unprecedented accuracy in describing the quantum mechanical nature of the system. The team has also demonstrated chemical modifications possible to change the shock sensitivity of C4 explosive to the U.S. Army's discretion.

The mission of the Scientific Applications and Performance Tuning (SciAPT) group is to deliver and support software tools that promote effective and efficient use of IU's advanced cyberinfrastructure which, in turn, improves research and enables discoveries.

The High Performance Systems (HPS) group implements, operates, and supports some of the fastest supercomputers in the world. IU's Big Red II, the Quarry cluster, Karst, and the large memory Mason system in order to advance Indiana University's mission in research, training, and engagement in the state. HPS also supports databases and database engines used by the IU community.

NSF GSS Codes:

Primary Field: Chemistry (202) Physical Chemistry

Secondary Fields:  Mathematics (402) Mathematics