Intermolecular interaction of mononitrotoluene plastici-zers with TNT and RDX: an experimental and computational study

摘要

Intermolecular interaction of nitroaromatic plasticizer (mononitrotoluene) with TNT and 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 the Brazilian disk test.