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Understanding the growth morphology of explosive crystals in solution: insights from solvent behavior at the crystal surface

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Abstract

The structural, energetic, and dynamic properties at the interfaces between the five growth faces of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) crystal and acetone (AC) solvent were investigated by computational simulations with an aim to understand the RDX crystal morphology when grown from AC solvent at the molecular level. The simulation results showed that the solvent behavior, such as the mass density distribution, dipole orientation, interaction, and diffusion, was dependent on the structural features of each crystal surface. The binding sites for solvent incorporation at the crystal surface were found and were visually displayed on the basis of occupancy analysis. The typical binding motifs were extracted from the simulation trajectory, with the corresponding binding affinities estimated as (002) ≈ (210) > (200) > (020) > (111) at the M06-2X/6-31++G** level of theory. The theoretical prediction of the morphological importance of each growth face was in reasonable agreement with the experimental RDX morphology grown from AC solvent.

Graphical abstract: Understanding the growth morphology of explosive crystals in solution: insights from solvent behavior at the crystal surface

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Publication details

The article was received on 17 Nov 2016, accepted on 14 Dec 2016 and first published on 05 Jan 2017


Article type: Paper
DOI: 10.1039/C6RA26920F
Citation: RSC Adv., 2017,7, 1305-1312
  • Open access: Creative Commons BY-NC license
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    Understanding the growth morphology of explosive crystals in solution: insights from solvent behavior at the crystal surface

    Y. Liu, W. Lai, T. Yu, Y. Ma, Y. Kang and Z. Ge, RSC Adv., 2017, 7, 1305
    DOI: 10.1039/C6RA26920F

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