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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2017,Vol.33>> Issue(6)>> 1140-1148     doi: 10.3866/PKU.WHXB201702242         中文摘要
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.



Keywords: β-HMX   Crystal morphology   Co-solvent   Molecular dynamics simulations   Attachment energy  
Received: 2016-11-28 Accepted: 2017-02-24 Publication Date (Web): 2017-02-24
Corresponding Authors: CHEN Fang Email: f_chen@nuc.edu.cn

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

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[J]. Acta Phys. -Chim. Sin., 2017,33 (6): 1140-1148.    doi: 10.3866/PKU.WHXB201702242

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76. ZHAO Yong-Shan, ZHENG Qing-Chuan, ZHANG Hong-Xing, CHU Hui-Ying, SUN Chia-Chung.Homology Modeling of Human Serine Racemase and Its Molecular Docking with Peptide Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(03): 417-422
77. PAN Guo-Xiang; NI Zhe-Ming; WANG Fang; WANG Jian-Guo; LI Xiao-Nian.Molecular Dynamics Simulation on Structure, Hydrogen-Bond and Hydration Properties of Diflunisal Intercalated Layered Double Hydroxides[J]. Acta Phys. -Chim. Sin., 2009,25(02): 223-228
78. FU Yi-Zheng; LIU Ya-Qing; MEI Lin-Yu; LAN Yan-Hua.Molecular Dynamics Simulation on Binding Energies and Mechanical Properties of HTPB and Different Crystal Faces of Al[J]. Acta Phys. -Chim. Sin., 2009,25(01): 187-190
79. LI Zhen-Quan; GUO Xin-Li; WANG Hong-Yan; LI Qing-Hua; YUAN Shi-Ling; XU Gui-Ying; LIU Cheng-Bu.Molecular Dynamics Simulation of Anionic Surfactant Aggregation at the Oil/Water Interface[J]. Acta Phys. -Chim. Sin., 2009,25(01): 6-12
80. HU Shang-Lin, LU Ting, LAN Yu-Ru, HUANG Jian-Bin.Surface Properties of Gemini Surfactants in Ethanol-Water Mixtures[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2309-2313
81. CHEN Ying; WANG Xiu-Ying; ZHAO Jun-Qing.Molecular Dynamics Simulation on Melting of Metal Cluster with Small Size[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2042-2046
82. HU Jian-Ping; KE Guo-Tao; CHANG Shan; CHEN Wei-Zu; WANG Cun-Xin.Conformational Change of HIV-1 Viral DNA after Binding with Integrase[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1803-1810
83. ZHANG Jun; ZHAO Wei-Min; GUO Wen-Yue; WANG Yong; LI Zhong-Pu.Theoretical Evaluation of Corrosion Inhibition Performance of Benzimidazole Corrosion Inhibitors[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1239-1244
84. SHEN Qiu-Chan; LIANG Wan-Chun; HU Xing-Bang; LI Hao-Ran.Molecular Dynamics Simulation for Formamide Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2008,24(07): 1169-1174
85. CUI Bao-Qiu; GONG Li-Dong; ZHAO Dong-Xia.Molecular Dynamics Simulation of Microperoxidase in Aqueous Solution in Terms of the ABEEM/MM Method[J]. Acta Phys. -Chim. Sin., 2008,24(06): 1035-1040
86. ZHANG Rong; TAN Zai-You; ZHENG Dun-Sheng; LUO San-Lai; LI Hao-Ran.Molecular Dynamics Simulations on the Special System of TFE Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2008,24(03): 428-432
87. LEI Sheng; ZHANG Jing; HUANG Jian-Bin.Promotion of the Surface Activity and Aggregation Ability of Sodium Dodecylsulfate in Aqueous Solution by Ionic Liquid 1-butyl-3-methyl-imidazolium Tetrafluoroborate[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1657-1661
88. LI Shu; LIU Lei; CAO Zhen; WANG Ji-Qiang; YAN Tian-Ying.Molecular Dynamics Simulation on a Eutectic Systemof LiTFSI/Urea[J]. Acta Phys. -Chim. Sin., 2007,23(07): 983-986
89. PENG Chuan-Xiao; WANG Li; ZHANG Yan-Ning.Amorphization of Ni Nanowires Induced by Strain Rate[J]. Acta Phys. -Chim. Sin., 2007,23(04): 517-520
90. ZHOU Zhen;YAN Tian-Ying;GAO Xue-Ping.Simulation and Design for Energy Storage Materials[J]. Acta Phys. -Chim. Sin., 2006,22(09): 1168-1174
91. HOU Huai-Yu;CHEN Guo-Liang;CHEN Guang.Molecular Dynamics Simulation of the Structure Transformation before and after Ni Melting[J]. Acta Phys. -Chim. Sin., 2006,22(07): 771-776
92. WANG Peng; CHEN Dong; LIU Jian-Shu; TANG Fang-Qiong.Synthesis and Characterization of Monodisperse TiO2 Colloid Particles[J]. Acta Phys. -Chim. Sin., 2006,22(03): 365-368
93. LIU Chun-li; LI Chun-hua; CHEN Wei-zu; WANG Cun-xin.Study on Interaction between HIV-1 Integrase and Its Dicaffeoyl Inhibitors through Molecular Modeling Approach[J]. Acta Phys. -Chim. Sin., 2005,21(11): 1229-1234
94. WU Xiao-ping; LIU Zhi-ping; WANG Wen-chuan.Molecular Dynamics Simulation of Gas Solubility in Room Temperature Ionic Liquids[J]. Acta Phys. -Chim. Sin., 2005,21(10): 1138-1142
95. WU Xiao-ping; LIU Zhi-ping.Computer Simulation Study of the Mixtures of Room Temperature Ionic Liquid [bmim][BF4] and Water[J]. Acta Phys. -Chim. Sin., 2005,21(09): 1036-1041
96. FANG Mei-juan; LUO Shu-na; WANG He-qing; LIU Wan-yun; ZHAO Yu-fen.The Effect of Phosphoryl Oxygen on the Intermolecular Action of Alanine and Lysozyme[J]. Acta Phys. -Chim. Sin., 2005,21(09): 1042-1045
97. ZHANG Ai-Long; LIU Rang-Su; LIANG Jia; ZHENG Cai-Xing.A Simulation Study for Effects of Cooling Rate on Evolution of Microstructures during Solidification Process of Liquid Metal Ni[J]. Acta Phys. -Chim. Sin., 2005,21(04): 347-353
98. ZHANG Tao;GU Ting-Kun;QI Yuan-Hua.Evolvement on the Microstructure of Molten Compound AuCu3 in Rapid Cooling[J]. Acta Phys. -Chim. Sin., 2005,21(02): 173-176
99. LIU Ying-Chun;WANG Qi;LÜ Ling-Hong;ZHANG Lian-Zhong.Structural and Diffusion Properties of Water in Hydrophobic Micropores by Molecular Simulation[J]. Acta Phys. -Chim. Sin., 2005,21(01): 63-68
100. Yin Kai-Liang;Xu Duan-Jun;Xia Qing;Ye Ya-Jing;Wu Guo-Ying;Chen Cheng-Lung.Molecular Dynamics Simulation on Solidification Process of n-hexadecane Systems[J]. Acta Phys. -Chim. Sin., 2004,20(03): 302-305
101. Liu Xin;Meng Chang-Gong;Liu Chang-Hou.Melting and Superheating of Ag at High Heating Rate[J]. Acta Phys. -Chim. Sin., 2004,20(03): 280-284
102. Shao Jun;Xu Hua;Lu Wen-Cong;Chen Nian-Yi.Transport Property Anomalies under High Pressure in Molten Na2O-SiO2 Binary System Studied by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2004,20(03): 237-239
103. Qin Xu-Bo;Zhang Yan-Ning;Lu Jian-Lin.The Ability of Glass Formation Dominated by the Mismatch in Atomic Size[J]. Acta Phys. -Chim. Sin., 2003,19(12): 1163-1166
104. Zhang Tao;Zhang Xiao-Ru;Wu Ai-Ling;Guan Li;Xu Chang-Ye.Molecular Dynamics Simulations of the Heating and Melting Processes of Metal Cu[J]. Acta Phys. -Chim. Sin., 2003,19(08): 709-713
105. Liu Xin;Meng Chang-Gong;Liu Chang-Hou.Heating Rate Induced Melting and Superheating of Pb[J]. Acta Phys. -Chim. Sin., 2003,19(08): 681-685
106. 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 Phys. -Chim. Sin., 2003,19(01): 13-16
107. Zhang Yan-Ning;Wang Li;Bian Xiu-Fang.Melting of Au Nanoclusters by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2003,19(01): 35-39
108. Li Shu-Qin;Sang Wen-Qiang;Lin Rui-Sen.Volumetric Properties of Serine in Glucose-water and Sucrose-water Mixed Solvents at 298.15 K[J]. Acta Phys. -Chim. Sin., 2002,18(12): 1110-1115
109. Wang Li;Yi Su;Bian XiuFang.Atom Clusters in Liquid and Amorphous of Ni3Al Alloy[J]. Acta Phys. -Chim. Sin., 2002,18(04): 297-301
110. Cong Hong-Ri;Bian Xiu-Fang;Li Hui;Wang Li.Mediumrange Order Structure in Liquid Al80Fe20Alloy[J]. Acta Phys. -Chim. Sin., 2002,18(01): 39-44
111. Xu Hua;Shao Jun.Molecular Dynamics Simulation of Fast Li Conduction in Fluoroborate Glasses[J]. Acta Phys. -Chim. Sin., 2002,18(01): 10-13
112. Li Shu-Qin;Hu Xin-Gen;Lin Rui-Sen;Fang Wen-Jun;Sang Wen-Qiang;Liu Qing-Wang.Volumetric Properties of Glycine in Ethylene Glycolwater and Glycerolwater Mixtures at 298.15 K[J]. Acta Phys. -Chim. Sin., 2001,17(05): 400-405
113. Cao Li-Xin, Zhou Bao-Xue, Shi Peng-Fei, Zou Li-Zhuang.Standard Tansfer Gibbs Energy of Potassium Tetraphenylborate from Pure Solvents to Solvent Mixtures[J]. Acta Phys. -Chim. Sin., 2000,16(11): 1053-1056
114. Wang Li, Bian Xiu-Fang, Li Hui.Liquid-Solid Transition and Crystal Growth of Metal Cu by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2000,16(09): 825-829
115. Xu Hua, Shao Jun.Molecular Dynamics Simulation of the Phase Transition of α-berlinite under High Pressure[J]. Acta Phys. -Chim. Sin., 2000,16(06): 512-516
116. Jie Hong-Zhi, Wu Shi-Kang.Inclusion Behavior of Chemical Modified β-cyclodextrin in Alcohol/Water Mixed Solvents[J]. Acta Phys. -Chim. Sin., 2000,16(03): 248-252
117. Li Gang, Lin Rui-Sen, Zong Han-Xing.Thermodynamics of Carboxyl Group's Protonation of α-amino Acids in Water-Ethanol Mixtures at 298.15K[J]. Acta Phys. -Chim. Sin., 2000,16(02): 188-192
118. Ren Xiao-Ling, Ni Ya-Ming, Lin Rui-Sen.Enthalpies of Dilution of L-Serine in Ethanol-Water Mixtures[J]. Acta Phys. -Chim. Sin., 2000,16(02): 166-169
119. Ji Ming-Juan, Ye Xue-Qi, Yang Peng-Cheng.Molecular Dynamics Simulations for Met-enkephalin[J]. Acta Phys. -Chim. Sin., 1999,15(11): 1011-1016
120. Hu Xin-Gen, Lin Rui-Sen, Zong Han-Xing.Enthalpies and Entropies of Dissolution and Dissociation of Benzoic Acid in EtOH-H2O and i-PrOH-H2O Mixtures[J]. Acta Phys. -Chim. Sin., 1999,15(09): 838-844
121. Zhao Jian-Xi, Dai Min-Guang.Pyrene Solubilization from H2O/DMF Solvent Mixture to the "Crew cut" Micelles of Polystyrene-Polyacrylic Acid Diablock Copolymer*[J]. Acta Phys. -Chim. Sin., 1999,15(06): 488-494
122. He Zhan-Bo, Yan Xi-Long, Nie Yu-Min, Zhang Feng-Cai.New Type of Liquid Membrane Oscillator[J]. Acta Phys. -Chim. Sin., 1999,15(04): 370-374
123. Li Hui, Bian Xiu-Fang, Li Yu-Chen, Liu Hong-Bo, Chen Kui-Ying.The Molecular Dynamics Simulation of Liquid Noble Metal Au[J]. Acta Phys. -Chim. Sin., 1998,14(07): 630-634
124. Zhu Xiao-Lei,Zhou Zhi-Hua,Lu Wen-Qing,Huang Jin-Fan,Peng Pan-Ying.A Possible New Solid Phase Observed from Molecular Dynamics Study of CBr4[J]. Acta Phys. -Chim. Sin., 1997,13(09): 815-821
125. Lei Yu,Cheng Zhao-Nian,Tang Ding-Yuan.A Study of Structure in β-BAB2O4 Melt by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 1996,12(06): 481-484
126. Ni Liang,Lu Jie.Quasi-static Method for the Determination of the Heat and Entropy of Vaporization of the Solvent Mixture[J]. Acta Phys. -Chim. Sin., 1996,12(02): 146-151
127. Cheng Zhao-Nian,Ding Hong,Lei Yu,Xu Li.A Study of Molecular Dynamics Simulation for Rubidium Chloride Melting[J]. Acta Phys. -Chim. Sin., 1995,11(10): 890-895
128. Liu Rang-Su,Zhou Qun-Yi,Li Ji-Yong.A Molecular Dynamics Simulartion Study on the Structural Transitions in Liquid Metals[J]. Acta Phys. -Chim. Sin., 1995,11(08): 755-757
129. Gu Jian-De,Tian An-Min,Yan Guo-Sen.Molecular Dynamics Simulations for the Spectra of N2 and O2 Aqueous Solutions[J]. Acta Phys. -Chim. Sin., 1995,11(08): 719-723
130. Huang Shi-Ping, Liu Hong-Lin, Ma Yan-Hui, Tang Bo, Chen Nian-Yi.Molecular Dynamics Simulation of ZnCl2 Melts[J]. Acta Phys. -Chim. Sin., 1995,11(01): 71-73
131. Nan Yan-Qing, Yu Qing-Sen, Zong Han-Xing, Lin Rui-Sen.Ionization Thermodynamics of Chlorobenzoic Acids in Water-DMF Mixtures at 298.15K[J]. Acta Phys. -Chim. Sin., 1995,11(01): 92-95
132. He Li-Ping, Li Zhi-Fen, Liu Rui-Lin.A Study on Binary Mixtures of Alcohols by 129Xe NMR[J]. Acta Phys. -Chim. Sin., 1994,10(11): 1026-1030
133. Huang Shi-Ping, Ma Yan-Hui, Tang Bo, Xu Hua, Chen Nian-Yi.Molecular Dynamics Study of NaCl-NaBr Melt[J]. Acta Phys. -Chim. Sin., 1994,10(11): 1045-1048
134. Cheng Zhao-Nian, Jia Zheng-Ming, Xu Li, Chen Nian-Yi.Molecular Dynamics Simulations of Molten Salt Solutions NaCaF3, Na2CaF4 and Na3CaF5[J]. Acta Phys. -Chim. Sin., 1994,10(08): 676-679
135. Cheng Zhao-Nian; Jia Zheng-Ming; Zhang Jing; Chen Nian-Yi.Radial Distribution Functions of Molten CaF2[J]. Acta Phys. -Chim. Sin., 1993,9(04): 438-441
136. Tao Zu-Yi; Dou Hui-Yuan; Wang Chang-Shou.Intrinsic Protonation Constants of Chelating ion Exchange Resin[J]. Acta Phys. -Chim. Sin., 1993,9(04): 516-522
137. Wang Feng-Yun; Zhang Wei-Quan; Ye Jing-Xian.The Activity Coefficients of HCl in Aqueous-Nonaqueous Mixtures According to the Mean Sphere Approximation[J]. Acta Phys. -Chim. Sin., 1993,9(03): 411-415
138. Zhang Jian-Jun; Zhang Hai-Feng; Wang Yin-Tang.Study on the Interactions Between Acetoxime and Some Aromatic Hydrocarbons by 1H NMR[J]. Acta Phys. -Chim. Sin., 1993,9(01): 125-128
139. Shao Jun; Tang Zheng-Quan.A Computer Simulation on Local Structure in LiCl Quenching Process——The Computation of the Voronoi Polyhedron for the Simuiation Unit Cell Extended with Periodic Boundary Condition[J]. Acta Phys. -Chim. Sin., 1991,7(05): 571-576
140. Cheng Zhao-Nian; Zhang Jing; Jia Zheng-Ming; Chen Nian-Yi.Ca2+ Sublattice and F- Sublattice in Superionic Conductor CaF2[J]. Acta Phys. -Chim. Sin., 1991,7(04): 390-393
141. Su Wen-Duan; Zhou Shao-Min; Zhou Xiao-Lin.Statistical Mechanical Treatment of Adsorbed Monolayer at Electrode/Solution Interface III. The Structure of Inner Layer Formed at the Interface of Hg/(H2O+CH3OH) Solution[J]. Acta Phys. -Chim. Sin., 1991,7(04): 443-448
142. Han Bu-Xing; Yan Hai-Ke; Hu Ri-Heng.Study on Solubilities of Nitrogen in Mixed Solvents of N-Octane and N-Heptane at High Pressures[J]. Acta Phys. -Chim. Sin., 1991,7(01): 121-124
143. WANG Zi-Min, ZHENG Mo, XIE Yong-Bing, LI Xiao-Xia, ZENG Ming, CAO Hong-Bin, GUO Li.Molecular Dynamics Simulation of Ozonation of p-Nitrophenol at Room Temperature with ReaxFF Force Field[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
144. CAO Liao-Ran, ZHANG Chun-Yu, ZHANG Ding-Lin, CHU Hui-Ying, ZHANG Yue-Bin, LI Guo-Hui.Recent Developments in Using Molecular Dynamics Simulation Techniques to Study Biomolecules[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
145. LIU Fu-Feng, FAN Yu-Bo, LIU Zhen, BAI Shu.Molecular Mechanism Underlying Affinity Interactions between ZAβ3 and the Aβ16-40 Monomer[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
146. ZHANG Tao-Na, XU Xue-Wen, DONG Liang, TAN Zhao-Yi, LIU Chun-Li.Molecular Dynamics Simulations of Uranyl Species Adsorption and Diffusion Behavior on Pyrophyllite at Different Temperatures[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
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