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, C4H8N8O8). The attachment energy calculations predict a growth morphology in vacuum dominated by(0 2 0), (0 1 1), (1 0 (2) over bar),(1 1 (1) over bar) and (1 0 0) 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 or a crystal surface in solvent. From the solvent-effected attachment energy calculations it follows that the (1 0 0) face becomes morphologically more important compared with that in vacuum, while the (0 2 0) and (1 0 (2) over bar) are not visible at all. This agrees well with the observed experimental HMX morphology grown from the acetone solution. (C) 2009 Elsevier B.V. All rights reserved.