Please wait a minute...
Acta Physico-Chimica Sinca  2017, Vol. 33 Issue (6): 1140-1148    DOI: 10.3866/PKU.WHXB201702242
ARTICLE     
Investigation of the Co-Solvent Effect on the Crystal Morphology of β-HMX using Molecular Dynamics Simulations
1 School of Science, 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
Download: HTML     PDF(1820KB) Export: BibTeX | EndNote (RIS)      

Abstract  

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  
Fund:  the National Natural Science Foundation of China(11447219);the National Natural Science Foundation of China(11547264)
Cite this article:

. Investigation of the Co-Solvent Effect on the Crystal Morphology of β-HMX using Molecular Dynamics Simulations. Acta Physico-Chimica Sinca, 2017, 33(6): 1140-1148.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB201702242     OR     http://www.whxb.pku.edu.cn/Y2017/V33/I6/1140

 
 
 
 
(hkl) Eatt/(kJ·mol-1) Total facet area/% Rhkl
(011) -78.66 46.89 1
(111) -91.25 34.87 1.16
(020) -91.46 10.65 1.16
(102) -100.50 4.42 1.28
(100) -119.53 3.17 1.52
 
Volume ratio (hkl) (011) (111) (020) (100) (102)
Eatt -78.66 -91.25 -91.46 -119.53 -100.50
Rhkl 1 1.16 1.16 1.52 1.28
Aacc 1.08 1.17 0.59 1.52 1.33
Abox 7.85 8.57 4.39 9.09 10.51
1:3 Eint -456.32 -536.69 -264.28 -424.98 -638.22
Eatts -15.76 -17.90 -55.78 -48.69 -19.70
R'hkl 1 1.14 3.54 3.09 1.25
1:2 Eint -445.88 -515.81 -267.17 -674.14 -630.23
Eatts -17.20 -20.75 -55.39 -7.16 -20.71
R'hkl 1 1.21 3.22 0.42 1.20
1 : 1 Eint -439.30 -473.65 -261.46 -426.84 -577.15
Eatts -18.10 -26.52 -56.16 -48.38 -27.43
R'hkl 1 1.47 3.10 2.67 1.52
2 : 1 Eint -453.63 -442.71 -239.31 -548.84 -575.46
Eatts -16.13 -30.74 -59.15 -28.05 -27.64
R'hkl 1 1.91 3.67 1.74 1.71
3 : 1 Eint -332.77 -438.11 -229.70 -649.91 -594.35
Eatts -32.79 -31.37 -60.45 -11.20 -25.25
R'hkl 1 0.96 1.84 0.34 0.77
 
Volume ratio (hkl) Total facet area/% Aspect ratio
1:3 (011) 55.79 1.93
(111) 40.01
(102) 4.20
(011) 36.51 4.41
(111) 6.38
(100) 50.79
1:2 (102) 6.32
1:1 (011) 65.59 2.24
(111) 31.10
(102) 3.31
2:1 (011) 70.36 2.23
(111) 15.94
(100) 8.44
(102) 5.26
3:1 (011) 17.92 5.28
(111) 14.37
(100) 51.39
(102) 16.32
 
 
 
Volume ratio (011) (111) (020) (100) (102)
Eatt -78.66 -91.25 -91.46 -119.53 -100.50
Rhkl 1 1.16 1.16 1.52 1.28
Aacc 1.08 1.17 0.59 1.52 1.33
Abox 7.85 8.57 4.39 9.09 10.51
1:3 Eint -293.67 -343.55 -209.87 -380.03 -424.13
Eatts -38.18 -44.30 -63.13 -56.19 -46.80
R'hkl 1 1.16 1.65 1.47 1.23
1:2 Eint -336.78 -337.29 -160.87 -436.17 -451.79
Eatts -32.24 -45.15 -69.74 -46.83 -43.30
R'hkl 1 1.40 2.16 1.45 1.34
1 : 1 Eint -425.64 -416.07 -261.97 -599.92 -517.25
Eatts -19.99 -4.39 -56.10 -19.53 -35.01
R'hkl 1 1.72 2.81 0.98 1.75
2 : 1 Eint -461.65 -450.96 -259.73 -377.43 -601.77
Eatts -15.03 -29.62 -56.40 -56.62 -24.31
R'hkl 1 1.97 3.75 3.77 1.62
3 : 1 Eint -469.79 -530.81 -266.18 -659.93 -621.17
Eatts -13.90 -18.70 -55.53 -9.53 -21.86
R'hkl 1 1.35 3.99 0.69 1.57
 
Volume ratio (hkl) Total facet percentage areas/% Aspect ratio
(011) 53.33 1.70
(111) 36.42
(020) 1.31
(100) 3.68
(102) 5.26
(011) 60.63 1.89
(111) 26.13
(100) 7.13
(102) 6.11
(011) 62.46 2.08
(111) 6.67
(100) 28.26
(102) 2.61
(011) 72.68 2.76
(111) 19.69
(102) 7.63
(011) 51.25 2.73
(111) 12.43
(100) 34.51
(102) 1.81
 
 
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.
2 Zhou T. T. ; Shi Y. D. ; Huang F. L. Acta Phys. -Chim. Sin. 2012, 28 (11), 2605.
2 周婷婷; 石一丁; 黄风雷. 物理化学学报, 2012, 28 (11), 2605.
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.
3 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.
4 Wang L. X. ; Liu Y. ; Tuo X. L. ; Li S. N. ; Wang X. G. Acta Phys. -Chim. Sin. 2007, 23 (10), 1560.
4 王罗新; 刘勇; 庹新林; 李松年; 王晓工. 物理化学学报, 2007, 23 (10), 1560.
5 Shi W. Y. ; Chu Y. T. ; Xia M. Z. ; Lei W. ; Wang F. Y. J.Mol. Graphics Model. 2016, 64, 94.
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.
7 Yan T. ; Wang J. H. ; Liu Y. C. ; Zhao J. ; Yuan J. M. ; Guo J.H. J. Cryst. Growth. 2015, 430, 7.
8 Kim D. Y. ; Kim K. J.Chem. Eng. Res. Des. 2010, 88 (11A), 1461.
9 Kim C. K. ; Lee B. C. ; Lee Y. W. ; Kim H. S. Korean J.Chem. Eng. 2009, 26 (4), 1125.
10 Antoine E. D. M. ; van der H. ; Richard H. B. B. Cryst. Growth & Des. 2004, 4 (5), 999.
11 Hod I. ; Mastai Y. ; Medina D. D. CrystEngComm. 2011, 13 (2), 502.
12 Lee H. E. ; Lee T. B. ; Kim H. S. ; Koo K. K. Cryst. Growth Des. 2010, 10 (2), 618.
13 Zhang L. ; Yue L. H. ; Wang F. ; Wang Q. J.Phys. Chem. B 2008, 112 (34), 10668.
14 Chen G. ; Chen C. Y. ; Xia M. Z. ; Lei W. ; Wang F. Y. ; Gong X. D. RSC Adv. 2015, 5 (32), 25581.
15 Shi W. Y. ; Xia M. Z. ; Lei W. ; Wang F. Y. J.Mol. Graphics Model. 2014, 50, 71.
16 Shen F. F. ; Lv P. H. ; Sun C. H. ; Zhang R. B. ; Pang S. P. Molecules. 2014, 19 (11), 18574.
17 Chen G. ; Xia M. Z. ; Lei W. ; Wang F. Y. ; Gong X. D. J.Phys. Chem. A 2014, 118 (49), 11471.
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.
19 Duan X. H. ; Wei C. X. ; Liu Y. G. ; Pei C. H. J.Hazard. Mater. 2010, 174 (1-3), 175.
20 Svensson L. ; Nyqvist J. O. ; Westling L. J.Hazard. Mater. 1986, 13 (1), 103.
21 Hartman P. ; Bennema P. J.Cryst. Growth. 1980, 49 (1), 145.
22 Berkovitch-Yellin Z. J.Am. Chem. Soc. 1985, 107 (26), 8239.
23 Sun H. J.Phys. Chem. B 1998, 102, 38.
24 Song X. L. ; Wang Y. ; An C. W. ; Guo X. D. ; Li F. S. J.Hazard. Mater. 2008, 159 (2-3), 222.
25 Liu, F.; Wu, X. Q.; Ai, G.; Wang, Z. Q.; Li, W. Initiators & Pyrotechnics 2011, No. 6, 30.
[1] ZHANG Ting, SHEN Jie. Aggregation Properties and Thermodynamics of Micellization of Gemini Surfactants with Diester and Rigid Spacers in Organic Alcohol-Water Mixed Media[J]. Acta Physico-Chimica Sinca, 2017, 33(4): 795-802.
[2] Qing-Kang LIU,Wen-Ping SONG,Qi-Tao HUANG,Guang-Yu ZHANG,Zhen-Xiu HOU. ReaxFF Reactive Molecular Dynamics Simulation of the Oxidation of Silicon-doped Amorphous Carbon Film in Heat-assisted Magnetic Recording[J]. Acta Physico-Chimica Sinca, 2017, 33(12): 2472-2479.
[3] Li YANG,Guo-Yng ZHANG,Ying LIU,Tong-Lai ZHANG. Theoretical and Experimental Studies on the Crystal Morphology of Transition-Metal Carbohydrazide Perchlorate Complexes[J]. Acta Physico-Chimica Sinca, 2017, 33(12): 2463-2471.
[4] NING Hui, HOU Min-Qiang, MEI Qing-Qing, YANG De-Zhong, HAN Bu-Xing. Phase Behaviors of 1-Butyl-3-methylimidazolium Hexafluorophosphate+Water+Alcohol Systems[J]. Acta Physico-Chimica Sinca, 2013, 29(04): 678-682.
[5] CAO Jian, CAO Zan-Xia, ZHAO Li-Ling, WANG Ji-Hua. Effect of α-Synuclein (1-17) Peptide for Cu2+-Bound and Metal-Free Forms by Molecular Dynamics Simulations[J]. Acta Physico-Chimica Sinca, 2012, 28(02): 479-488.
[6] ZHANG Ai-Qin, YAN Wei, SHI Li-Qun, SHI Li-Yi, FANG Jian-Hui, JIN Lu-Jiang. Synthesis of Polypropylene/Silica Hybrid Materials by Supercritical CO2 Impregnation Using a Co-Solvent[J]. Acta Physico-Chimica Sinca, 2010, 26(03): 643-648.
[7] Liu Xin;Meng Chang-Gong;Liu Chang-Hou. Melting and Superheating of Ag at High Heating Rate[J]. Acta Physico-Chimica Sinca, 2004, 20(03): 280-284.
[8] Liu Xin;Meng Chang-Gong;Liu Chang-Hou. Heating Rate Induced Melting and Superheating of Pb[J]. Acta Physico-Chimica Sinca, 2003, 19(08): 681-685.
[9] Zhou Guo-Rong;Wu You-Shi;Zhang Chuan-Jiang;Zhao Fang. Molecular Dynamics Simulations of the Effect of Icosahedral Quasicrystal on the Formation of Amorphous[J]. Acta Physico-Chimica Sinca, 2003, 19(01): 13-16.