Intermolecular-Interaction and Mechanical Properties of MNs-Plasticizer Modified 2,4,6-Trinitrotoluene/1,3,5-Trinitrohexahydro-1,3,5-Triazine Molten-Energetic-Composite(MEC)

Abstract:

Intermolecular interaction of mononitrotoluenes (MNs) plasticizer with 2,4,6-trinitrotoluene (TNT) and 1,3,5-trinitrohexahydro-1,3,5-triazine (RDX) was experimentally and theoretically investigated. The basis set superposition error (BSSE) and interaction energy of TNT, RDX and plasticizers were computed at MP2/6-311++G** levels. Compared with the weak E_inter between RDX and TNT (−1.586 kJ/mol), E_inter between the o-nitrotoluene and TNT and RDX can increase to −131.557 kJ/mol and −48.487 kJ/mol, indicating there is strong intermolecular-interaction. SEM imagines also show that mononitrotoluene could form layered deposits in TNT and closely surround RDX crystalline. MD simulation results indicate that tensile modulus of (100) TNT and (100) RDX increases when introducing mononitrotoluene plasticizers separately, which agree with the experimental phenomenon of Brazilian disk test.

• Periodical: Key Engineering Materials (Volumes 645-646)
• Pages: 252-258
• DOI: https://doi.org/10.4028/www.scientific.net/KEM.645-646.252
• Online since: May 2015
• Authors: Qing Ma, Mao Ping Wen, Bao Hui Zheng, Heng Jian Huang, Da Bin Liu, Jin Shan Li*
• Keywords: Intermolecular Interaction, Molecular Dynamics (MD), Mononitrotoluenes (MNs)-Plasticizer, Quantum-Chemical (QC) Method, RDX, TNT

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