Prediction of the Density of Energetic Co-crystals: a Way to Design High Performance Energetic Materials

Abstract

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Crystal structure prediction of CL-20 polymorphs using a tailor-made polarizable force field

“…To design and develop new energetic materials, it would be beneficial if the crystal structure of an energetic candidate can be accurately and efficiently predicted prior to experimental synthesis. 8–11…”

“…To design and develop new energetic materials, it would be beneficial if the crystal structure of an energetic candidate can be accurately and efficiently predicted prior to experimental synthesis. [8][9][10][11] The lattice energy calculation and ranking are proven to be the bottleneck in the prediction of the crystal structure of energetic materials: [12][13][14][15][16][17] most energetic materials are molecular crystals, and the crystal structure with the lowest lattice energy is considered most likely to be obtained in experiments. However, the difference in lattice energies between different crystals is usually within several kJ mol −1 , such small energy deviations could bring big challenges for crystal structure predictions (CSPs).…”