Molecular Dynamic Simulation of Cyclotetramethylene Tetranitramine/11-Diamino-2.2-DinitroethyleneCo-crystal Explosive

doi:10.3969/j.issn.1000-1093.2012.09.001

Abstract

Abstract: Six models of cyclotetramethylene tetranitramine (HMX)/1,1-diamino-2.2-dinitroethylene(FOX-7) co-crystal were constructed based on the main growth faces of HMX crystal and the hydrogen bond rules of co-crystal formation. The probability of HMX/FOX-7 co-crystal formation was investigated using the molecular dynamics (MD) method. The distributions of bond length, angle, and dihedral angle were calculated during MD. As a result, a serious distortion was observed. The radical distribution function (RDF) was used to study the acting force between oxygen atoms in HMX and hydrogen atoms in FOX-7 or hydrogen atoms in HMX and oxygen atoms in FOX-7, which indicates that there are strong hydrogen bonds and Van Der Waals forces between HMX and FOX-7. Binding energies and X-ray powder diffraction (XRD) were calculated on the basis of the final HMX/FOX-7 co-crystal structure. The results show that the orders of binding energies of the six co-crystal models are E_b(020)>E_b(100)>E_b(randomness)>E_b(111 )>E_b (102 )>E_b(011), and the XRD peaks of six co-crystal models are quite different from pure HMX or FOX-7. In view of the research on crystal growth morphology, binding energy and RDF, the model of HMX molecular substituted by FOX-7 on the surface (111 ) of HMX is more liable to form.

Key words: physical chemistry, cyclotetramethylene tetranitramine, 1, 1-diamino-2, 2-dinitroethylene, co-crystal, molecular dynamic

CLC Number:

O641.3

LIN He, ZHANG Lin, ZHU Shun-guan, LI Hong-zhen, PENG Xin-hua. Molecular Dynamic Simulation of Cyclotetramethylene Tetranitramine/11-Diamino-2.2-DinitroethyleneCo-crystal Explosive[J]. Acta Armamentarii, 2012, 33(9): 1025-1030.

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