Chem. J. Chinese Universities ›› 2017, Vol. 38 ›› Issue (12): 2231.doi: 10.7503/cjcu20170363

• Physical Chemistry • Previous Articles     Next Articles

Molecular Dynamics Simulations on Crystal Morphology of N-Guanylurea-dinitramide

LIU Ning1,2,3,*(), ZHOU Cheng2, SHU Yuanjie2,3, WANG Bozhou2,3, WANG Wenliang1   

  1. 1. School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi’an 710119, China
    2. Xi’an Modern Chemistry Research Institute, Xi’an 710065, China
    3. State Key Laboratory of Fluorine & Nitrogen Chemicals, Xi’an 710065, China
  • Received:2017-06-08 Online:2017-12-10 Published:2017-11-21
  • Contact: LIU Ning
  • Supported by:
    Supported by the National Natural Science Foundation of China(Nos.21373157, 21473108)


The crystal morphologies of N-guanylurea-dinitramide(FOX-12) under solvent condition were investigated by molecular dynamics simulation with canonical(NVT) ensemble. The FOX-12 surface-solvent molecule adsorption model was constructed to simulate dynamical equilibrium configuration. By calculating the binding energies of solvent and crystal surfaces, the attachment energies in vacuum were modified and the crystal shapes in different solutions were obtained. The FOX-12 crystals were cultivated in H2O and H2O/MeOH by natural cooling and characterized by scanning electron microscopy. The results show that the morphologically dominant faces of FOX-12 in vacuum are (110), (200), (201), (011), (002) and (111); the (110) and (011) faces are found to be the morphologically important growth faces in H2O; the (200) and (011) faces are found to be the morphologically important growth faces in H2O/MeOH; the predicted crystal morphologies of FOX-12 were in agreement with the experimental results. Furthermore, the radial distribution function(RDF) analyses between H2O molecules and (110) face of FOX-12 were performed to explore the solvent-crystal interactions.

Key words: N-guanylurea-dinitramide(FOX-12), Crystal morphology, Molecular dynamics simulation, Modified attachment energy model