A molecular dynamics simulation of solvent effects on the crystal morphology of HMX.
The solvent has a large effect on the crystal morphology of the organic explosive compound octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX, C(4)H(8)N(8)O(8)). The attachment energy calculations predict a growth morphology in vacuum dominated by (020), (011), (102 ), (111 ) and (100) crystal forms. Molecular dynamics simulations are performed for these crystal faces of HMX in contact with acetone solvent. A corrected attachment energy model, accounting for the surface chemistry and the associated topography (step structure) of the habit crystal plane, is applied to predict the morphological importance of a crystal surface in solvent. From the solvent-effected attachment energy calculations it follows that the (100) face becomes morphologically more important compared with that in vacuum, while the (020) and (102 ) are not visible at all. This agrees well with the observed experimental HMX morphology grown from the acetone solution.
Duan
Xiaohui
X
College of Materials Science and Engineering, Southwest University of Science and Technology, Mianyang 621010, China. dxhui812@163.com
Wei
Chunxue
C
Liu
Yonggang
Y
Pei
Chonghua
C
D001392:Azocines / Q000737:chemistry*; D003460:Crystallization; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D012997:Solvents / Q000737:chemistry*
D001392:Azocines; D012997:Solvents; C007950:octogen