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Acta Phys. -Chim. Sin.  2017, Vol. 33 Issue (6): 1140-1148    DOI: 10.3866/PKU.WHXB201702242
nvestigation of the Co-Solvent Effect on the Crystal Morphology of β-HMX using Molecular Dynamics Simulations
CHEN Fang1, LIU Yuan-Yuan1, WANG Jian-Long1, Su Ning-Ning2, LI Li-Jie3, CHEN Hong-Chun1
1 School of Chemical Engineering and Environment, North University of China, Taiyuan 030051, P. R. China;
2 School of Science, North University of China, Taiyuan 030051, P. R. China;
3 School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, P. R. China
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In an attempt to explain the co-solvent effect on the shape of β-HMX crystals, molecular dynamics simulations were applied to systematically investigate the interactions of β-HMX crystal faces and the co-solvents (acetone/γ-butyrolactone, dimethylformamide/H2O) by varying the volume ratio from 1:3 to 3:1. The growth habit of β-HMX in co-solvent was predicted using the modified attachment energy model. The results indicated that the (020) face of the β-HMX crystal has the weakest interaction with solvent molecule, and the binary solvent effects on different crystal faces varied such that the crystal morphology was affected significantly. The comparison of the β-HMX crystal aspect ratios grown from co-solvents with different volume ratios revealed that dimethylformamide/H2O with volume ratio of 1:3 favors the spheroidization of β-HMX.

Key wordsβ-HMX      Crystal morphology      Co-solvent      Molecular dynamics simulations      Attachment energy     
Received: 28 November 2016      Published: 24 February 2017
MSC2000:  O641  

The project was supported by the National Natural Science Foundation of China (11447219, 11547264).

Corresponding Authors: CHEN Fang     E-mail:
Cite this article:

CHEN Fang, LIU Yuan-Yuan, WANG Jian-Long, Su Ning-Ning, LI Li-Jie, CHEN Hong-Chun. nvestigation of the Co-Solvent Effect on the Crystal Morphology of β-HMX using Molecular Dynamics Simulations. Acta Phys. -Chim. Sin., 2017, 33(6): 1140-1148.

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(1) Lee, B. M.; Kim, S. J.; Lee, B. C.; Kim, H. S.; Kim, H.; Lee, Y. W. Ind. Eng. Chem. Res. 2011, 50 (15), 9107. doi: 10.1021/ie102593p
(2) Zhou, T. T.; Shi, Y. D.; Huang, F. L. Acta Phys. -Chim. Sin. 2012, 28 (11), 2605. [周婷婷, 石一丁, 黄风雷. 物理化学学报, 2012, 28 (11), 2605.] doi: 10.3866/PKU.WHXB201208031
(3) Jiang, F. L.; Zhai, G. H.; Ding, L.; Yue, K. F.; Liu, N.; Shi, Q. Z.; Wen, Z. Y. Acta Phys. -Chim. Sin. 2010, 26 (2), 409. [姜富灵, 翟高红, 丁黎, 岳可芬, 刘妮, 史启祯, 文振翼.物理化学学报, 2010, 26 (2), 409.] doi: 10.3866/PKU.WHXB20100128
(4) Wang, L. X.; Liu, Y.; Tuo, X. L.; Li, S. N.; Wang, X. G. Acta Phys. -Chim. Sin. 2007, 23 (10), 1560. [王罗新, 刘勇, 庹新林, 李松年, 王晓工. 物理化学学报, 2007, 23 (10), 1560.] doi: 10.3866/PKU.WHXB20071013
(5) Shi, W. Y.; Chu, Y. T.; Xia, M. Z.; Lei, W.; Wang, F. Y. J. Mol. Graphics Model. 2016, 64, 94. doi: 10.1016/j.jmgm.2016.01.004
(6) Liu, N.; Li, Y. N.; Zeman, S.; Shu, Y. J.; Wang, B. Z.; Zhou, Y. S.; Zhao, Q. L.; Wang, W. L. CrystEngComm. 2016, 18 (16), 2843. doi: 10.1039/c6ce00049e
(7) Yan, T.; Wang, J. H.; Liu, Y. C.; Zhao, J.; Yuan, J. M.; Guo, J. H. J. Cryst. Growth. 2015, 430, 7. doi: 10.1016/j.jcrysgro.2015.07.031
(8) Kim, D. Y.; Kim, K. J. Chem. Eng. Res. Des. 2010, 88 (11A), 1461. doi: 10.1016/j.cherd.2009.08.012
(9) Kim, C. K.; Lee, B. C.; Lee, Y. W.; Kim, H. S. Korean J. Chem. Eng. 2009, 26 (4), 1125. doi: 10.2478/s11814-009-0187-6
(10) Antoine, E. D. M.; van der, H.; Richard, H. B. B. Cryst. Growth & Des. 2004, 4 (5), 999. doi: 10.1021/cg049965a
(11) Hod, I.; Mastai, Y.; Medina, D. D. CrystEngComm. 2011, 13 (2), 502. doi: 10.1039/c0ce00133c
(12) Lee, H. E.; Lee, T. B.; Kim, H. S.; Koo, K. K. Cryst. Growth Des. 2010, 10 (2), 618. doi: 10.1021/cg901023s
(13) Zhang, L.; Yue, L. H.; Wang, F.; Wang, Q. J. Phys. Chem. B 2008, 112 (34), 10668. doi: 10.1021/jp8034659
(14) Chen, G.; Chen, C. Y.; Xia, M. Z.; Lei, W.; Wang, F. Y.; Gong, X. D. RSC Adv. 2015, 5 (32), 25581. doi: 10.1039/c4ra07544g
(15) Shi, W. Y.; Xia, M. Z.; Lei, W.; Wang, F. Y. J. Mol. Graphics Model. 2014, 50, 71. doi: 10.1016/j.jmgm.2014.03.005
(16) Shen, F. F.; Lv, P. H.; Sun, C. H.; Zhang, R. B.; Pang, S. P. Molecules. 2014, 19 (11), 18574. doi: 10.3390/molecules191118574
(17) Chen, G.; Xia, M. Z.; Lei, W.; Wang, F. Y.; Gong, X. D. J. Phys. Chem. A 2014, 118 (49), 11471. doi: 10.1021/jp508731q
(18) Zhang, C. Y.; Ji, C. L.; Li, H. Z.; Zhou, Y.; Xu, J. J.; Xu, R. J.; Li, J.; Luo, Y. J. Cryst. Growth Des. 2013, 13 (1), 282. doi: 10.1021/cg301421e
(19) Duan, X. H.; Wei, C. X.; Liu, Y. G.; Pei, C. H. J. Hazard. Mater. 2010, 174 (1-3), 175. doi: 10.1016/j.jhazmat.2009.09.033
(20) Svensson, L.; Nyqvist, J. O.; Westling, L. J. Hazard. Mater. 1986, 13 (1), 103. doi: 10.1016/0304-3894(86)80011-5
(21) Hartman, P.; Bennema, P. J. Cryst. Growth. 1980, 49 (1), 145. doi: 10.1016/0022-0248(80)90075-5
(22) Berkovitch-Yellin, Z. J. Am. Chem. Soc. 1985, 107 (26), 8239. doi: 10.1021/ja00312a070
(23) Sun, H. J. Phys. Chem. B 1998, 102 (38), 7338. doi: 10.1021/jp980939v
(24) Song, X. L.; Wang, Y.; An, C. W.; Guo, X. D.; Li, F. S. J. Hazard. Mater. 2008, 159 (2-3), 222. doi: 10.1016/j.jhazmat.2008.02.009
(25) Liu, F.; Wu, X. Q.; Ai, G.; Wang, Z. Q.; Li, W. Initiators & Pyrotechnics 2011, No. 6, 30. [刘飞, 吴晓青, 艾罡, 王志强, 李伟. 火工品, 2011, No. 6, 30.]

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