Energetic ionic liquids with high energy content, high density, and physical stability are ideal replacements for more toxic organic compounds, such as hydrazine, for limited volume propellant applications, e.g. rockets and satellites. 1,2,4-triazolium dinitramide (TDN) was one such candidate investigated by the Air Force as a monopropellant. Several derivatives of TDN continue to be explosive candidates. However, TDN does not ignite.TDN is known to be protic and hygroscopic. It is predicted that the initial step in the combustion reaction of TDN is a proton transfer from the triazolium cation to the dinitramide anion in the gas phase. This computational study investigates the interactions of one and two water molecules with TDN dimers (ion pairs) to gain an understanding as to whether water may be inhibiting this proton transfer, rendering TDN stable.

Interactions of one and two water molecules with 1,2,4-triazolium dinitramide dimers

248th National Meeting (2014)

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