title: Crystal morphology prediction of 1,3,3-trinitroazetidine in ethanol solvent by molecular dynamics simulation.
abstract: In order to understand the mechanism of the effect of solvent on the crystal morphology of explosives, and be convenient for the choice of crystallization solvent, the attachment energy (AE) model was performed to predict the growth morphology and the main crystal faces of 1,3,3-trinitroazetidine (TNAZ) in vacuum. The molecular dynamics simulation was applied to investigate the interactions of TNAZ crystal faces and ethanol solvent, and the growth habit of TNAZ in ethanol solvent was predicted using the modified AE model. The results indicate that the morphology of TNAZ crystal in vacuum is dominated by the six faces of [021], [112], [002], [102], [111] and [020], and the crystal shape is similar to polyhedron. In ethanol solvent, The binding strength of ethanol with TNAZ faces changes in the order of [021]>[112]>[002]>[102]>[111]>[020], which causes that [111] and [020] faces disappear and the crystal morphology becomes more regular. The radial distribution function analysis shows that the interactions between solvent and crystal faces mainly consist of coulomb interaction, van der Waals force and hydrogen bonds.
authors.affiliation: Department of Chemistry, Nanjing University of Science & Technology, Nanjing 210094, PR China; School of Chemistry & Chemical Engineering, Yancheng Institute of Technology, Yancheng 224051, PR China.
authors.forename: Wenyan
authors.initials: W
authors.lastname: Shi
authors.affiliation: Department of Chemistry, Nanjing University of Science & Technology, Nanjing 210094, PR China; School of Chemistry & Chemical Engineering, Yancheng Institute of Technology, Yancheng 224051, PR China.
authors.forename: Yuting
authors.initials: Y
authors.lastname: Chu
authors.affiliation: Department of Chemistry, Nanjing University of Science & Technology, Nanjing 210094, PR China. Electronic address: waterswy@126.com.
authors.forename: Mingzhu
authors.initials: M
authors.lastname: Xia
authors.affiliation: Department of Chemistry, Nanjing University of Science & Technology, Nanjing 210094, PR China.
authors.forename: Wu
authors.initials: W
authors.lastname: Lei
authors.affiliation: Department of Chemistry, Nanjing University of Science & Technology, Nanjing 210094, PR China.
authors.forename: Fengyun
authors.initials: F
authors.lastname: Wang
mesh_terms: D000465:Algorithms; D001384:Azetidines / Q000737:chemistry*; D000431:Ethanol / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D009574:Nitro Compounds / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*; D014618:Vacuum
chemical_list: D001384:Azetidines; D009574:Nitro Compounds; D012997:Solvents; D000431:Ethanol; C496683:1,3,3-Trinitroazetidine
keywords: 1,3,3-Trinitroazetidine; Crystal morphology; Molecular dynamics simulation; The modified attachment energy model