ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2017,Vol.33>> Issue(5)>> 949-959     doi: 10.3866/PKU.WHXB201702152         中文摘要
The Slip and Anisotropy of TATB Crystal under Shock Loading via Molecular Dynamics Simulation
ZHOU Ting-Ting1, SONG Hua-Jie1, HUANG Feng-Lei2
1 Institute of Applied Physics and Computational Mathematics, Beijing 100094, P. R. China;
2 State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, P. R. China
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The slip and anisotropy of 2,4,6-triamino-1,3,5-trinitrobenzene (TATB) crystal under shock loading along various directions were investigated using molecular dynamics simulation combined with reactive force field (ReaxFF). The shock strength was approximately 10 GPa, and seven shock orientations normal to the (101), (111), (011), (110), (010), (100), and (001) crystal planes were considered. For these shock directions, the slip systems that are likely to be activated are predicted to be on the {001} plane, whereas others that could not be activated exhibit large shear stress barriers. These slip characteristics are consistent with the layered structure of TATB crystal along the c axis and the planar structure of TATB molecule. The most favorable slip systems are suggested to be (101)/{001}<100>, (111)/{001}<010>, (011)/{001}<010>, (110)/{001}<010>, (010)/{001} <110>, (100)/{001}<120>, and (001)/{001}<010>. TATB crystal exhibits anisotropic response to shock loading, that is, the shear stress, energy, temperature, and chemical reactivity during shear deformation depend on shock direction. For the (100) and (001) shock planes, the shear stress barrier is relatively high and lasts for a long time, leading to fast energy accumulation and temperature increment, which, in turn, increase the chemical reactivity. In contrast, for the (101) and (111) shock planes, the small shear stress barrier results in slow energy accumulation and temperature rise and, thus, low chemical reactivity. The (011), (110), and (010) shock planes exhibit intermediate responses. The sensitivity of the seven shock planes can be ranked as follows: (101), (111) < (011), (110), (010) < (100), (001). This study provides microscale insight into the response mechanisms and structure-property relationship of TATB crystal under dynamic loading and may facilitate designing explosives with high energy but low sensitivity.

Keywords: TATB   Shock   Slip   Anisotropy   ReaxFF   Molecular dynamics  
Received: 2016-10-10 Accepted: 2017-02-13 Publication Date (Web): 2017-02-15
Corresponding Authors: ZHOU Ting-Ting, HUANG Feng-Lei Email:;

Fund: The project was supported by the National Natural Science Foundation of China (11402031, 11372053, 11221202).

Cite this article: ZHOU Ting-Ting, SONG Hua-Jie, HUANG Feng-Lei. The Slip and Anisotropy of TATB Crystal under Shock Loading via Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2017,33 (5): 949-959.    doi: 10.3866/PKU.WHXB201702152

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52. WANG You-Juan, ZHAO Dong-Bo, RONG Chun-Ying, LIU Shu-Bin.Towards Understanding the Origin and Nature of the Conformational Stability of Water Clusters:a Density Functional Theory and Quantum Molecular Dynamics Study[J]. Acta Phys. -Chim. Sin., 2013,29(10): 2173-2179
53. SUN Wei, ZHANG Jin-Jiang, ZHAO Jian-Wei.Molecular Dynamics Simulation of a Nanosized Device[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1931-1936
54. ZHANG Ning, LI Wei-Zhong, CHEN Cong, ZUO Jian-Guo.Evaluation of the Application of Hydrogen Bonding Criteria to DMSO Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2013,29(09): 1891-1899
55. GE Zhen-Peng, SHI Yan-Chao, LI Xiao-Yi.Effects of Orthogonal Electric Field on Water Flux through a Carbon Nanotube[J]. Acta Phys. -Chim. Sin., 2013,29(08): 1655-1660
56. ZHANG Li, CHEN Lang, WANG Chen, WU Jun-Ying.Molecular Dynamics Study of the Effect of H2O on the Thermal Decomposition of α Phase CL-20[J]. Acta Phys. -Chim. Sin., 2013,29(06): 1145-1153
57. BAI Shu, LI Hao, ZHANG Lin.Standing Orientation of Lysozymes Induced by Electrostatically Repulsive Surface[J]. Acta Phys. -Chim. Sin., 2013,29(04): 849-857
58. SUN Wei-Qi, ZHANG Ji-Long, ZHENG Qing-Chuan, SUN Zhi-Wei, ZHANG Hong-Xing.Molecular Dynamics Simulations of the Unbinding of Phenylsulfonamide from Carbonic Anhydrase II[J]. Acta Phys. -Chim. Sin., 2013,29(04): 843-848
59. SONG Fenhong, LIU Chao, ZHOU Xuan.Molecular Dynamics Simulation of Heterogeneous Nucleation of Argon Vapor onto a Spherical Solid Particle[J]. Acta Phys. -Chim. Sin., 2013,29(04): 715-722
60. SHI Ji-Pei, ZHAO Juan, YANG Fan, WANG Jian-Ping.Femtosecond Two-Dimensional Infrared Spectroscopy of N-Ethypropionamide[J]. Acta Phys. -Chim. Sin., 2013,29(04): 695-700
61. LIU Yong-Li, LIU Huan, LI Wei, ZHAO Qian, QI Yang.Effect of Substrate Temperature on the Growth and Microstructure of ZnO Film[J]. Acta Phys. -Chim. Sin., 2013,29(03): 631-638
62. WU Yong-Quan, SHEN Tong, LU Xiu-Ming, ZHANG Ning, LAI Li-Shan, GAO Shuai.Solidification of Liquid Fe with Embedded Homogeneous Solid Fe Nanoparticles from Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2013,29(02): 245-249
63. YANG Li-Jun, LIU Qian, YUAN Wen-Bin, YANG Sheng-Yong.Molecular Dynamics Simulations of Interactional Mechanism and Binding Energy Calculations between Kinase ABL and Small Molecules Binding at Myristoyl Pocket[J]. Acta Phys. -Chim. Sin., 2013,29(02): 423-430
64. BAI Shu, ZHOU Rong, LIU Fu-Feng.Rational Design of Affinity Ligand for the Oriented Immobilization of Trypsin[J]. Acta Phys. -Chim. Sin., 2013,29(02): 439-448
65. WANG Xiao-Juan, LI Zhi-Yi, LIU Zhi-Jun.Molecular Dynamics Simulations on Hydrolysis of Zinc Acetate in Supercritical Water[J]. Acta Phys. -Chim. Sin., 2013,29(01): 23-29
66. GE Song, CHEN Min.Effects of Surface Charge and Electric Field on the Interfacial Thermal Resistance at Liquid/Solid Interfaces[J]. Acta Phys. -Chim. Sin., 2012,28(12): 2939-2943
67. DONG Xiao-Yan, DU Wen-Jie, LIU Fu-Feng.Molecular Dynamics Simulation and Binding Free Energy Calculation of the Conformational Transition of Amyloid Peptide 42 Inhibited by Peptide Inhibitors[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2735-2744
68. ZHOU Ting-Ting, SHI Yi-Ding, HUANG Feng-Lei.Thermal Decomposition Mechanism of β-HMX under High Pressures via ReaxFF Reactive Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2605-2615
69. WANG Ding, TIAN Guo-Cai.Simulation Study of the Effect ofMethanol on the Structure and Properties of 1-Butyl-3-methylimidazolium Tetrafluoroborate Ionic Liquid[J]. Acta Phys. -Chim. Sin., 2012,28(11): 2558-2566
70. LUO Fang, GAO Jian, CHENG Yuan-Hua, CUI Wei, JI Ming-Juan.Interaction Mechanisms of Inhibitors of Glucoamylase by Molecular Dynamics Simulations and Free Energy Calculations[J]. Acta Phys. -Chim. Sin., 2012,28(09): 2191-2201
71. WANG Yan-Hong, CHEN Yu-Juan, BAO Ling, LANG Xue-Mei, FAN Shuan-Shi.Molecular Dynamics Simulation of CH4 Hydrate Decomposition in the Presence of Poly(2-ethyl-2-oxazoline)[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1683-1690
72. XU Zhao-Ying, ZHAO Li-Ling, CAO Zan-Xia, WANG Ji-Hua.Effects of the Residue Mutations on the Segment of P53-DNA Binding Region Based on Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1665-1675
73. ZHANG Jin-Li, HE Zheng-Hua, HAN You, LI Wei, WU Jiang-Jie-Xing, GAN Zhong-Xue, GU Jun-Jie.Nucleation and Growth of Na2CO3 Clusters in Supercritical Water Using Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1691-1700
74. LAI Li-Shan, WU Yong-Quan, SHEN Tong, ZHANG Ning, GAO Shuai.Molecular Dynamics Simulation of Induced Solidification Process of Pure Liquid Fe by Al2O3 Nanoparticles[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1347-1354
75. LÜ Yong-Jun, CHEN Min.Molecular Transport through Finite-Length Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1070-1076
76. GAO Yu-Fei, MENG Qing-Yuan, ZHANG Lu, LIU Jia-Qiu, JING Yu-Hang.Molecular Dynamics Simulation of Thermal Transport Properties for Boron Nitride Nanotubes[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1077-1084
77. ZHANG Xia, ZHANG Qiang, ZHAO Dong-Xia.Quasi-Elastic Neutron Scattering Spectroscopy of the 1-Propanol/Water Solution by Molecular Dynamics Simulations[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1037-1044
78. LI Hai-Lan, JIA Yu-Xiang, HU Yang-Dong.Molecular Dynamics Simulation of the Desalination of Sea Water by a Forward Osmosis Membrane Containing Charged Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2012,28(03): 573-577
79. LIU Zhen, LIU Gou-Sheng, YU Jian-Guo.Effect of Primary Alkylamine Adsorption on Muscovite Hydrophobicity[J]. Acta Phys. -Chim. Sin., 2012,28(01): 201-207
80. ZHANG Xia, ZHANG Qiang, ZHAO Dong-Xia.Hydrogen Bond Lifetime Definitions and the Relaxation Mechanism in Water Solutions[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2547-2552
81. JIN Yi, WANG Yue, BIAN Fu-Yong, SHI Qiang, GE Mao-Fa, WANG Shu, ZHANG Xing-Kang, XU Si-Chuan.Three-Dimensional Structure of Dopamine 3-Subtype Receptor with the Active Site Residues for the Binding of Dopamine[J]. Acta Phys. -Chim. Sin., 2011,27(10): 2432-2446
82. LI Hong-Jian, LI An-Yang, TANG Hong, DOU Yu-Sheng.Molecular Dynamics Simulation of Effect of a Femtosecond Laser on the Photofragmentation Reaction Mechanism of C60[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2072-2078
83. BAO Jian-Zhang, FENG Xin-Tian, YU Jian-Guo.GPU Triggered Revolution in Computational Chemistry[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2019-2026
84. PU Peng, XU Can, XIE Shu-Yu.Influence of the Size Effect on the Chemical Shielding Tensors of SiO2 Nanotubes[J]. Acta Phys. -Chim. Sin., 2011,27(09): 2227-2232
85. XU Pei-Jun, TANG Yuan-Yuan, ZHANG Jing, ZHANG Zhi-Bo, WANG Kun, SHAO Ying, SHEN Hu-Jun, MAO Ying-Chen.Molecular Dynamics Simulation of Organic Solvents Based on the Coarse-Grained Model[J]. Acta Phys. -Chim. Sin., 2011,27(08): 1839-1846
86. LI Miao-Miao, SHEN Rui-Qi, LI Feng-Sheng.Molecular Dynamics Simulation of Binding Energies, Mechanical Properties and Energetic Performance of the RDX/BAMO Propellant[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1379-1385
87. LIU Yun-Hong, GAO Ya-Jun, WANG Fen-Ying, ZHU Tie-Min, ZHAO Jian-Wei.Molecular Dynamics Simulation of the Influence of Crystal Orientation on the Formation Probability of Silver Monoatomic Chains during Stretching[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1341-1345
88. CHEN Cong, LI Wei-Zhong, SONG Yong-Chen, WENG Lin-Dong.Structure and Kinetics of Hydrogen Bonds in Aqueous Glucose Solutions[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1372-1378
89. LIU Zhen-Hai, SHANG Ya-Zhuo, HUANG Yong-Min, PENG Chang-Jun, LIU Hong-Lai.Disassembly of Polyelectrolyte/Surfactants Complex Induced by Macroions[J]. Acta Phys. -Chim. Sin., 2011,27(05): 1135-1142
90. LIAO Rui-Jin, ZHU Meng-Zhao, ZHOU Xin, YANG Li-Jun, YAN Jia-Ming, SUN Cai-Xin.Molecular Dynamics Simulation of the Diffusion Behavior of Water Molecules in Oil and Cellulose Composite Media[J]. Acta Phys. -Chim. Sin., 2011,27(04): 815-824
91. HU Song-Qing, YU Li-Jun, YAN You-Guo, ZHANG Jun, REN Zhen-Jia, TI Yang.Experimental and Theoretical Study of the Synergistic Inhibitive Effect of SDBS and HA[J]. Acta Phys. -Chim. Sin., 2011,27(02): 275-280
92. JIA Yu-Xiang, LI Yan, HU Yang-Dong.Behavior of Carbon Nanotube Membranes as Channels of Salt and Water in Forward Osmosis Process[J]. Acta Phys. -Chim. Sin., 2011,27(01): 228-232
93. LIU Xiao-Yu, LI Chun, TIAN Wen-Yu, CHEN Tao, WANG Lu-Hua, ZHENG Zhong, ZHU Jian-Bo, SUN Mao, LIU Chun-Li.Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite[J]. Acta Phys. -Chim. Sin., 2011,27(01): 59-64
94. SUN Hao, JIANG Yong-Jun, YU Qing-Sen, GAO Hui.Molecular Dynamics Simulations on the Role of Structural Mg2+ Ions in Phosphoryl Transfer Catalyzed by GSK-3β[J]. Acta Phys. -Chim. Sin., 2011,27(01): 207-212
95. QIAO Gui-Min, REN Zhen-Jia, ZHANG Jun, HU Song-Qing, YAN You-Guo, TI Yang.Molecular Dynamics Simulation of Corrosive Medium Diffusion in Corrosion Inhibitor Membrane[J]. Acta Phys. -Chim. Sin., 2010,26(11): 3041-3046
96. LIU Yan-Yan, CHEN Pan-Ke, LUO Jian-Hui, ZHOU Ge, JIANG Bo.Molecular Simulation of Dilute Polyacrylamide Solutions[J]. Acta Phys. -Chim. Sin., 2010,26(11): 2907-2914
97. KE Yan-Rong, JIN Hong-Wei, LIU Zhen-Ming, ZHANG Liang-Ren.Homology Modeling and Structure Validation of the Adenosine A1 Receptor[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2833-2839
98. ZHU Su-Hua, YAN Liu-Ming, JI Xiao-Bo, SHAO Chang-Le, LU Wen-Cong.Electroosmotic Drag of Water in Hydrated Potassium Perfluorosulfonated Polymer Membrane in External Electric Fields[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2659-2665
99. LIU Fu-Feng, JI Luo, DONG Xiao-Yan.Effects ofMolecular Volume and Fractional Polar Surface Area of Osmolytes on the Thermal Stability of Chymotrypsin Inhibitor 2[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2813-2820
100. WU Li-Xia, YU Feng, LIU Jing, DAI Jing-Hua, ZHOU Xiao-Guo, LIU Shi-Lin.Ab initioMolecular Dynamics Investigation on the Production Channels for the Reaction of O- with CH3F[J]. Acta Phys. -Chim. Sin., 2010,26(09): 2331-2336
101. LIU Fu-Feng, DONG Xiao-Yan, SUN Yan.Molecular Dynamics Simulation of the Conformational Transition of Amyloid Peptide 42 Inhibited by Trehalose[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1643-1650
102. DING Yuan-Fa, ZHANG Yue, ZHANG Da-Hai, LI Zhong-Ping.Atomic Charge Transfer and Ensemble Selection inMolecular Dynamics Simulation of Vitreous Silica[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1651-1656
103. ZHANG Jun, YU Wei-Zhao, YAN You-Guo, YU Li-Jun, REN Zhen-Jia.Molecular Dynamics Simulation of the Adsorption Behavior of Imidazoline Corrosion Inhibitors on a Fe(001) Surface[J]. Acta Phys. -Chim. Sin., 2010,26(05): 1385-1390
104. DING Wei, LIU Guo-Yu, YU Tao, QU Guang-Miao, CHENG Jie-Cheng, WU Jun-Zheng.Molecular Dynamics Simulations and Free Energy Perturbation Calculations of Alkyl Aryl Sulfonate[J]. Acta Phys. -Chim. Sin., 2010,26(03): 727-734
105. XIAO Hong-Yan, ZHEN Zhen, SUN Huan-Quan, CAO Xu-Long, LI Zhen-Quan, SONG Xin-Wang, CUI Xiao-Hong, LIU Xin-Hou.Molecular Dynamics Simulation of Anionic Surfactant at the Water/n-Alkane Interface[J]. Acta Phys. -Chim. Sin., 2010,26(02): 422-428
106. LI Bo, LIU Ming, HU Wen-Xiang.Molecular Docking and Molecular Dynamics Simulations of Fentanyl Analogs Binding to μ-Opioid Receptors[J]. Acta Phys. -Chim. Sin., 2010,26(01): 206-214
107. XIE Hui, LIU Chao.Effects of Surface Wettability on Bubbles in Nanochannels[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2537-2542
108. GAO Ting-Hong, LIU Rang-Su, ZHOU Li-Li, TIAN Ze-An, XIE Quan.Formation Properties of Cluster Structures during the Rapid Solidification of Liquid Ca7Mg3 Alloy[J]. Acta Phys. -Chim. Sin., 2009,25(10): 2093-2100
109. ZHAO Jian-Wei, WANG Fen-Ying, JIANG Lu-Yun, YIN Xing, LIU Yun-Hong.Breaking Behavior of a Bicrystal Copper Nanowire Studied Using a Fourier Transformation Method[J]. Acta Phys. -Chim. Sin., 2009,25(09): 1835-1840
110. FU Yi-Zheng, LIU Ya-Qing, LAN Yan-Hua.Molecular Dynamics Simulation on Compatibility of Hydroxyl-Terminated Polybutadiene/Plasticizer Blends[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1267-1272
111. TAO Chang-Gui, FENG Hai-Jun, ZHOU Jian, LV Ling-Hong, LU Xiao-Hua.Molecular Simulation of Oxygen Adsorption and Diffusion in Polypropylene[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1373-1378
112. ZHAO Jian-Wei, LIU Hong-Mei, NI Wen-Bin, GUO Yan, YIN Xing.Electron Transfer Studied at theMolecular Level[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1472-1480
113. LV Wen, LV Wei, NIU Yan, LEI Xiao-Ping.HomologyModeling andMolecular Docking on Muscarinic M1 Receptor[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1259-1266
114. NIU Ji-Nan, QIANG Ying-Huai.Molecular Dynamics Simulation on Structure of Water Molecules in a Kaolinite-Water System[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1167-1172
115. SONG Qi-Sheng, GUO Xin-Li, YUAN Shi-Ling, LIU Cheng-Bu.Molecular Dynamics Simulation of Sodium Dodecyl Benzene Sulfonate Aggregation on Silica Surface[J]. Acta Phys. -Chim. Sin., 2009,25(06): 1053-1058
116. XIE Hui, LIU Chao, LIU Bin-Wu.Molecular Dynamics Simulation of Gas Mixture Flow in Nanochannel[J]. Acta Phys. -Chim. Sin., 2009,25(05): 994-998
117. SUN Hao, JIANG Yong-Jun, YU Qing-Sen, ZOU Jian-Wei.Molecular Dynamics Simulation of Significant Roles of Structural Water Molecules in Glycogen Synthase Kinase-3β[J]. Acta Phys. -Chim. Sin., 2009,25(04): 635-639
118. CAI Kai-Cong, WANG Jian-Ping.Molecular Dynamical Structures of Glycolaldehyde[J]. Acta Phys. -Chim. Sin., 2009,25(04): 677-683
119. WU Xiao-Min, ZU Yuan-Gang, YANG Zhi-Wei, FU Yu-Jie, ZHOU Li-Jun, YANG Gang.Temperature-Controlled Molecular Dynamics Studies on the Folding Mechanism of the Tubulin Active Peptides[J]. Acta Phys. -Chim. Sin., 2009,25(04): 773-782
120. CHEN Xin-Yuan, LV Yang, LI Shen-Min.Molecular Dynamics Simulations on the Stability of (3+1) Mixed-Type Hybrid G-quadruplex in Human Telomere[J]. Acta Phys. -Chim. Sin., 2009,25(04): 783-791
121. CUI Wei, ZHANG Huai, JI Ming-Juan.Molecular Dynamics Simulations and Free Energy Calculations of a Novel Series of Protein Tyrosine Phosphatase 1B Difluoromethylenephosphonic Acid Inhibitors[J]. Acta Phys. -Chim. Sin., 2009,25(04): 668-676
122. 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
123. CHEN Cong, LI Wei-Zhong.Molecular Dynamics Simulation of Hydrogen Bonding Characteristics in Aqueous Glycerol Solutions[J]. Acta Phys. -Chim. Sin., 2009,25(03): 507-512
124. HOU Ji-Xuan, SI Li-Ming.Optimization Theory for Neighbor List Algorithmin Fluid System Simulation[J]. Acta Phys. -Chim. Sin., 2009,25(03): 430-434
125. WAN Li-Hua, YA Ke-Feng, LI Xiao-Sen, FAN Shuan-Shi.Molecular Dynamics Simulation of Methane Hydrate Dissociation Process in the Presence of Thermodynamic Inhibitor[J]. Acta Phys. -Chim. Sin., 2009,25(03): 486-494
126. XI Hai-Tao; GAO Ya-Jun; SUN Xiao-Qiang; YIN Kai-Liang; CHEN Cheng-Lung.Binding Energy of the Electron Acceptor Cyclobis (Paraquat-Phenylene) Tetracationic Cyclophane and Electron Donating Phenyl Ether Derivatives[J]. Acta Phys. -Chim. Sin., 2009,25(02): 377-381
127. 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
128. LI Xiang-Fu; CHEN Hong-Shan; MENG Fan-Shun; LIU Bai-Xing.Melting Behavior of (AgI)n Clusters by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2009,25(01): 103-106
129. 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
130. 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
131. LI Jun, FENG Jie, LI Wen-Ying, CHANG Hai-Zhou, XIE Ke-Chang.Determining Influences of the Aggregative State of Deoxidized Coal on Its Extraction by Molecular Mechanics and Molecular Dynamics Analysis[J]. Acta Phys. -Chim. Sin., 2008,24(12): 2297-2303
132. 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
133. YANG Zhen; YANG Xiao-Ning; XU Zhi-Jun.Molecular Dynamics Simulation of Structure and Dynamics Properties of Water Near an Au Nanoparticle[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2047-2052
134. YANG Xiao-Feng; QIN Zhang-Feng; WANG Jian-Guo.A Random Walk Model for Molecular Anisotropic Diffusion in Siliceous β-Zeolites[J]. Acta Phys. -Chim. Sin., 2008,24(11): 2128-2132
135. 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
136. MAO Rong-Rong; LV Yang; ZHOU Li-Chuan; LI Qin-Ning; LI Shen-Min.Molecular Dynamics Simulation of the Vibrational Energy Relaxation of I2 in Nano-confined Argon Solution[J]. Acta Phys. -Chim. Sin., 2008,24(08): 1451-1458
137. 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
138. 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
139. 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
140. DING Yuan-Fa; ZHANG Yue; ZHANG Fan-Wei; ZHANG Da-Hai; LI Zhong-Ping.Interatomic Potentials of Silica Glass for Molecular Dynamics Simulation at High Temperature[J]. Acta Phys. -Chim. Sin., 2008,24(05): 788-792
141. GENG Chun-Yu; DING Li-Ying; HAN Qing-Zhen; WEN Hao.Influence of Gas Molecule on Stability of Methane Hydrate[J]. Acta Phys. -Chim. Sin., 2008,24(04): 595-600
142. 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
143. YAN Hui; YUAN Shi-Ling; LIU Cheng-Bu.Radical Chain Reaction of Alkene Molecule on H-terminated Si(100)-2×1 Surface[J]. Acta Phys. -Chim. Sin., 2008,24(01): 8-12
144. 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
145. Yuan Jian-Hui; Cheng Yu-Min.Effects of the Grafted Carboxyl on the Elastic Properties of Single-walled Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2007,23(06): 889-894
146. 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
147. CHENG Xiang-Long;WU Ai-Hua;SHEN Xing-Hai;HE Yong-Ke.The Formation of Cyclodextrin Nanotube Induced by POPOP Molecule[J]. Acta Phys. -Chim. Sin., 2006,22(12): 1466-1472
148. WANG Hai-Long;WANG Xiu-Xi;WANG Yu;LIANG Hai-Yi .Molecular Dynamics Simulations of Low Index Surfaces Melting Behaviors for Metal Cu[J]. Acta Phys. -Chim. Sin., 2006,22(11): 1367-1371
149. NA Ping;ZHANG Fan;LI Yan-Ni.Molecular Dynamics Simulation of Na-montmorillonite and Na/Mg-montmorillonite Hydrates[J]. Acta Phys. -Chim. Sin., 2006,22(09): 1137-1142
150. 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
151. 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
152. YE Ya-Jing;ZHANG Li-Tong;CHENG Lai-Fei;XU Yong-Dong.Structure Characteristic of Amorphous BCN System by Molecular Dynamics Simulation[J]. Acta Phys. -Chim. Sin., 2006,22(07): 878-882
153. LI Yong-Qing;LI Jian;SONG Peng;MA Feng-Cai.The Differential Interference Angle of Λ-Related Quantum Interference of 1Π-state Diatom[J]. Acta Phys. -Chim. Sin., 2006,22(05): 602-607
154. ZHANG Shu-guang; SHI Wen-yan; LEI Wu; XIA Ming-zhu; WANG Feng-yun.Molecular Dynamics Simulation of Interaction between Calcite Crystal and Water-soluble Polymers[J]. Acta Phys. -Chim. Sin., 2005,21(11): 1198-1204
155. 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
156. 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
157. 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
158. 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
159. LI Hua; XU Cai-ling; ZHAO Guang-yu; LI Hu-lin.Preparation and Magnetic Properties of Amorphous Co-Pt Alloy Nanowire Arrays[J]. Acta Phys. -Chim. Sin., 2005,21(06): 641-645
160. HUANG Yu-Cheng; HU Ying-Jie; XIAO Ji-Jun; YIN Kai-Liang; XIAO He-Ming.Molecular Dynamics Simulation of Binding Energy of TATB- based PBX[J]. Acta Phys. -Chim. Sin., 2005,21(04): 425-429
161. 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
162. QIN Xing; ZHANG Bing-Jian; ZHANG Hui; HU Wen-Xuan.Diffusivity of Liquid Mixture Confined in Silicate Pore by Molecular Dynamic Simulation[J]. Acta Phys. -Chim. Sin., 2005,21(03): 315-318
163. 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
164. 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
165. 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
166. 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
167. 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
168. 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
169. Bai Yu-Lin;Chen Xiang-Rong;Yang Xiang-Dong;Lu Peng-Fei.Structures of Small Sulfur Clusters Sn(n=2~8) from Langevin Molecular Dynamics Methods[J]. Acta Phys. -Chim. Sin., 2003,19(12): 1102-1107
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176. Cong Hong-Ri;Bian Xiu-Fang;Li Xi-Zhen;Li Hui.MD Simulation of Liquid Al80Fe20 Alloy during Rapid Cooling[J]. Acta Phys. -Chim. Sin., 2002,18(05): 414-419
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180. Xu Hua;Shao Jun.Molecular Dynamics Simulation of Fast Li Conduction in Fluoroborate Glasses[J]. Acta Phys. -Chim. Sin., 2002,18(01): 10-13
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183. Hou Ting-Jun, Zhu Li-Zhi, Xu Xiao-Jie, Ji Ming-Juan, Ye Xue-Qi.Diffusion of Benzene in MCM-22 Zeolite:A Molecular Dynamics Study[J]. Acta Phys. -Chim. Sin., 2000,16(08): 701-707
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