混合溶剂对<i>β</i>-HMX结晶形貌影响的分子动力学模拟

引用本文: 陈芳, 刘圆圆, 王建龙, 苏宁宁, 李丽洁, 陈红春. 混合溶剂对β-HMX结晶形貌影响的分子动力学模拟[J]. 物理化学学报, 2017, 33(6): 1140-1148. doi: 10.3866/PKU.WHXB201702242 shu

Citation: 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[J]. Acta Physico-Chimica Sinica, 2017, 33(6): 1140-1148. doi: 10.3866/PKU.WHXB201702242 shu

混合溶剂对β-HMX结晶形貌影响的分子动力学模拟

陈芳 ^1, ,
刘圆圆 ^1, ,
王建龙 ^1, ,
苏宁宁 ^2, ,
李丽洁 ^3, ,
陈红春 ^1,

1.
中北大学化工与环境学院, 太原 030051;
2.
中北大学理学院, 太原 030051;
3.
北京理工大学材料学院, 北京 100081
基金项目:
国家自然科学基金（11447219，11547264）资助项目

摘要: 为了解释混合溶剂对β-HMX结晶形貌的影响，采用分子动力学方法系统地研究了β-HMX晶体表面与混合溶剂（丙酮/γ-丁内酯和二甲基甲酰胺/水）的相互作用，体积比从1：3到3：1。使用修正的附着能模型预测了β-HMX在混合溶剂中的生长习性。结果表明：β-HMX晶体的（020）面与溶剂分子的相互作用最弱，混合溶剂对β-HMX不同晶面的作用变化，可以显著的改变β-HMX的晶体形态。通过比较β-HMX在不同体积比混合溶剂作用下结晶形貌的纵横比，发现混合溶剂为二甲基甲酰胺/水，其体积比为1：3时，有利于β-HMX晶体球形化。

关键词:

English

nvestigation of the Co-Solvent Effect on the Crystal Morphology of β-HMX using Molecular Dynamics Simulations

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
Received Date: 28 November 2016
Revised Date: 24 February 2017
Available Online: 24 February 2017
Fund Project:
The project was supported by the National Natural Science Foundation of China (11447219, 11547264).

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 words:

1. [1]
  (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. [2]
  (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. [3]
  (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. [4]
  (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. [5]
  (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. [6]
  (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. [7]
  (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. [8]
  (8) Kim, D. Y.; Kim, K. J. Chem. Eng. Res. Des. 2010, 88 (11A), 1461. doi: 10.1016/j.cherd.2009.08.012
9. [9]
  (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. [10]
  (10) Antoine, E. D. M.; van der, H.; Richard, H. B. B. Cryst. Growth & Des. 2004, 4 (5), 999. doi: 10.1021/cg049965a
11. [11]
  (11) Hod, I.; Mastai, Y.; Medina, D. D. CrystEngComm. 2011, 13 (2), 502. doi: 10.1039/c0ce00133c
12. [12]
  (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. [13]
  (13) Zhang, L.; Yue, L. H.; Wang, F.; Wang, Q. J. Phys. Chem. B 2008, 112 (34), 10668. doi: 10.1021/jp8034659
14. [14]
  (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. [15]
  (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. [16]
  (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. [17]
  (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. [18]
  (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. [19]
  (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. [20]
  (20) Svensson, L.; Nyqvist, J. O.; Westling, L. J. Hazard. Mater. 1986, 13 (1), 103. doi: 10.1016/0304-3894(86)80011-5
21. [21]
  (21) Hartman, P.; Bennema, P. J. Cryst. Growth. 1980, 49 (1), 145. doi: 10.1016/0022-0248(80)90075-5
22. [22]
  (22) Berkovitch-Yellin, Z. J. Am. Chem. Soc. 1985, 107 (26), 8239. doi: 10.1021/ja00312a070
23. [23]
  (23) Sun, H. J. Phys. Chem. B 1998, 102 (38), 7338. doi: 10.1021/jp980939v
24. [24]
  (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. [25]
  (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.]

扫一扫看文章

计量

PDF下载量: 1
文章访问数: 638
HTML全文浏览量: 61

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

混合溶剂对β-HMX结晶形貌影响的分子动力学模拟

English

nvestigation of the Co-Solvent Effect on the Crystal Morphology of β-HMX using Molecular Dynamics Simulations

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

计量

通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

混合溶剂对β-HMX结晶形貌影响的分子动力学模拟

English

nvestigation of the Co-Solvent Effect on the Crystal Morphology of β-HMX using Molecular Dynamics Simulations

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

计量

文章相关

通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs