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8336306 
Journal Article 
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) 
Ma, Q; Wen, M; Zheng, B; Huang, H; Liu, D; Li, J 
2015 
1 
Key Engineering Materials
ISSN: 1013-9826
EISSN: 1662-9795 
Trans Tech Publications Ltd 
Key Engineering Materials 
645 
252-258 
English 
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 Einter between RDX and TNT (-1.586 kJ/mol), Einter between the o-nitrotoluene and TNT and RDX can increase to -131.557 kJ/mol and -48.487 kJ/mol, indicating there is strong intermolecularinteraction. 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. © (2015) Trans Tech Publications, Switzerland. 
Intermolecular interaction; Molecular dynamics (MD); Mononitrotoluenes (MNs)-plasticizer; Quantum-chemical (QC) method