CL‐20/4,5‐MDNI crystal growth and morphology under different conditions: A molecular dynamics simulation

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Abstract
CL‐20/4,5‐MDNI exists in two cocrystal forms with different stoichiometric ratios of 1:1 and 1:3. The properties (such as blast performance, thermal performance, sensitivity, and density) of the two cocrystals are significantly different, but both cocrystals are expected to become new high‐energy insensitive explosives and have good applications. The AE model and molecular dynamics were used to simulate the crystal morphology and important crystal planes of 1:1 and 1:3 CL‐20/4,5‐MDNI under vacuum conditions, as well as in five solvents and different temperatures. 1:1 CL‐20/4,5‐MDNI has five main growth crystal planes of (002), (102), (111), (020) and (021), of which (002) has the largest proportion. 1:3 CL‐20/4,5‐MDNI has six main growth crystal planes of (001), (010), (011), (100), (101) and (111), of which (001) accounts for the largest proportion. The crystal morphology aspect ratio of 1:3 CL‐20/4,5‐MDNI in acetonitrile and 1:1 CL‐20/4,5‐MDNI in methanol are 1.936 and 1.680, respectively. The results were consistent with the experiments, which has certain guiding significance for CL‐20/4,5‐MDNI to obtain a crystal morphology closer to spherical shape.
Funding Information
  • National Natural Science Foundation of China (22408120)
  • China Postdoctoral Science Foundation (2023M731685)

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