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Structures and Properties Prediction of HMX/TATB Co‐Crystal
Author(s) -
Wei Chunxue,
Huang Hui,
Duan Xiaohui,
Pei Chonghua
Publication year - 2011
Publication title -
propellants, explosives, pyrotechnics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.56
H-Index - 65
eISSN - 1521-4087
pISSN - 0721-3115
DOI - 10.1002/prep.201000022
Subject(s) - tatb , van der waals force , hydrogen bond , crystal (programming language) , crystal structure , materials science , crystal structure prediction , energetic material , molecular dynamics , explosive material , crystallography , density functional theory , bulk modulus , crystal engineering , thermodynamics , computational chemistry , chemical physics , chemistry , molecule , organic chemistry , physics , composite material , supramolecular chemistry , detonation , computer science , programming language
In this study, a new co‐crystal explosive of 1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocane (HMX)/1,3,5‐triamino‐2,4,6‐trinitrobenzene (TATB) (molar ratio 1 : 1) was designed based on crystal engineering. The crystal structure was predicted using the polymorph predictor (PP) method. The main properties of co‐crystal consisting of mechanical properties, stability, and interaction formats were simulated through molecular dynamics methods. Simulated results indicate that the crystal structure of the HMX/TATB co‐crystal may belong to the P $\bar 1$ , P 2 1 2 1 2 1 or P 2 1 / c space group. The calculations of the binding energy and the analysis for radial distribution function show that the two components are connected through electrostatic hydrogen bonding and strong van der Waals interactions. The new co‐crystal has better mechanical properties with the moduli systematically decreased. With the appearance of the new crystal, the trigger bond NNO 2 has little change.