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Effect of Boron Clusters on the Ignition Reaction of HNO3 and Dicynanamide-Based Ionic Liquids

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journal contribution
posted on 19.09.2017, 00:00 by Michael W. Schmidt, Mark S. Gordon
Many ionic liquids containing the dicynamide anion (DCA, formula N­(CN)2) exhibit hypergolic ignition when exposed to the common oxidizer nitric acid. However, the ignition delay is often about 10 times longer than the desired 5 ms for rocket applications, so that improvements are desired. Experiments in the past decade have suggested both a mechanism for the early reaction steps and also that additives such as decaborane can reduce the ignition delay. The mechanisms for reactions of nitric acid with both DCA and protonated DCAH are considered here, using accurate wave function methods. Complexation of DCA or DCAH with borane clusters B10H14 or B9H14 is found to modify these mechanisms slightly by changing the nature of some of the intermediate saddle points and by small reductions in the reaction barriers.