Molecules, Free Full-Text
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A series of new high-energy insensitive compounds were designed based on 1,3,5-trinitro-1,3,5-triazinane (RDX) skeleton through incorporating -N(NO2)-CH2-N(NO2)-, -N(NH2)-, -N(NO2)-, and -O- linkages. Then, their electronic structures, heats of formation, detonation properties, and impact sensitivities were analyzed and predicted using DFT. The types of intermolecular interactions between their bimolecular assemble were analyzed. The thermal decomposition of one compound with excellent performance was studied through ab initio molecular dynamics simulations. All the designed compounds exhibit excellent detonation properties superior to 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), and lower impact sensitivity than CL-20. Thus, they may be viewed as promising candidates for high energy density compounds. Overall, our design strategy that the construction of bicyclic or cage compounds based on the RDX framework through incorporating the intermolecular linkages is very beneficial for developing novel energetic compounds with excellent detonation performance and low sensitivity.
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Molecules, Free Full-Text, Stearic Acid
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DNA vs. RNA – 5 Key Differences and Comparison
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New research area promotes both quantum computing and cognitive
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Molecules, Free Full-Text, Stearic Acid
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Molecule, Definition, Examples, Structures, & Facts
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Molecules, Free Full-Text, fluorescent
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Molecules Free Full Text The Role Of Catechins In Cellular
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Molecules, Free Full-Text, kelly godoy coelho
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Molecules An Open Access Journal from MDPI
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Free Vector Structure molecule dna atom neurons scientific
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Molecules An Open Access Journal from MDPI
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