A Molecular Dynamics Simulation of Solvent Effects on the Crystal Morphology of FOX-7

doi:10.3969/j.issn.1000-1093.2015.02.012

Abstract

Abstract: The crystal morphology and crystallization behavior of FOX-7 are calculated by using growth morphology methods based on growth morphology module of Materials Studio, and the specific crystal face distance, area and attachment energy are obtained. The dominant crystal faces and their surface structures are predicted by calculation. A double-layer structure model is established. Molecular dynamics simulations are performed on the crystal faces of FOX-7 in contact with solvent, and the influence of the solvent environment on the crystal morphology, which provides a theoretical support for the selection of crystalline system, is studied. Uniform grained FOX-7 without edge and corner and with small aspect ratio is prepared by recrystallization in DMF/acetone solvent. The experimental result is consistent with the simulation result.

Key words: ordnance science and technology, 1,1-diamino-2,2-dinitrobenzene, crystal morphology, attachment energy, molecular dynamics simulation

CLC Number:

TJ55
O793

REN Xiao-ting, YE Dan-yang, DING Ning, HE Jin-xuan, LU Yan-hua, LEI Qing, GUO Ying-yuan. A Molecular Dynamics Simulation of Solvent Effects on the Crystal Morphology of FOX-7[J]. Acta Armamentarii, 2015, 36(2): 272-278.

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