Aminonitronaphthalenes as Possible High Energy Density Materials

作者：Murawski Rebecca J^*; Ball David W

来源：Central European Journal of Energetic Materials, 2015, 12(1): 3-+.

• high energy density materials
• aminonitronaphthalenes
• density functional theory calculations

As part of a series of studies evaluating the thermodynamic properties of new potential high energy materials, a series of calculations was performed on a variety of naphthalene molecules having amino and nitro groups. Calculations on seven aminonitronaphthalene molecules were performed, determining their minimum-energy geometries, vibrational frequencies, and energies. Enthalpies of formation were determined using atomization reactions, and subsequently enthalpies of combustion or decomposition were determined. Specific enthalpies of decomposition ranged from 4.1-4.8 kJ/g, while specific enthalpies of combustion ranged more widely, from 13 to almost 21 kJ/g. Some detonation properties of some of the derivatives rival those of current HEDMs.

• 出版日期2015