title: A study of the solvent effect on the morphology of RDX crystal by molecular modeling method.
abstract: Molecular dynamics simulations have been performed to investigate the effect of acetone solvent on the crystal morphology of RDX. The results show that the growth morphology of RDX crystal in vacuum is dominated by the (111), (020), (200), (002), and (210) faces using the BFDH laws, and (111) face is morphologically the most important. The analysis of surface structures of RDX crystal indicates that (020) face is non-polar, while (210), (111), (002), and (200) faces are polar among which (210) face has the strongest polarity. The interaction between acetone solvent and each RDX crystal face is different, and the order of binding energy on these surfaces is (210) > (111) > (002) > (200) > (020). The analysis of interactions among RDX and acetone molecules reveal that the system nonbond interactions are primary strong van der Waals and electrostatic interactions containing π-hole interactions, the weak hydrogen bond interactions are also existent. The effect of acetone on the growth of RDX crystal can be evaluated by comparing the binding energies of RDX crystalline faces. It can be predicted that compared to that in vacuum, in the process of RDX crystallization from acetone, the morphological importance of (210) face is increased more and (111) face is not the most important among RDX polar surfaces, while the non-polar (020) face probably disappears. The experimentally obtained RDX morphology grown from acetone is in agreement with the theoretical prediction.
authors.affiliation: Chemistry Department, Nanjing University of Science and Technology, Nanjing, 210094, China.
authors.forename: Gang
authors.initials: G
authors.lastname: Chen
authors.forename: Mingzhu
authors.initials: M
authors.lastname: Xia
authors.forename: Wu
authors.initials: W
authors.lastname: Lei
authors.forename: Fengyun
authors.initials: F
authors.lastname: Wang
authors.forename: Xuedong
authors.initials: X
authors.lastname: Gong
mesh_terms: D000096:Acetone / Q000737:chemistry; D003460:Crystallization; D006860:Hydrogen Bonding; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D013499:Surface Properties; D014227:Triazines / Q000737:chemistry*
chemical_list: D014227:Triazines; D000096:Acetone; C009160:cyclonite