ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2016,Vol.32>> Issue(10)>> 2523-2530     doi: 10.3866/PKU.WHXB201606292         中文摘要
Molecular Dynamics Simulation of Gas Transport in Amorphous Polyisoprene
LU Xiang1, CHEN Xun1, WANG Ya-Shun1, TAN Yuan-Yuan1, GAOMU Zi-Yuan2
1 Laboratory of Science and Technology on Integrated Logistics Support, College of Mechatronic Engineering and Automation, National University of Defense Technology, Changsha 410073, P. R. China;
2 Department of Chemical and Materials Engineering, University of Alberta, Edmonton T6G0X6, Canada
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Molecular dynamics (MD) simulations were performed to study the transport properties of gases (oxygen, nitrogen, and methane) in amorphous cis-1,4-polyisoprene over a wide range of temperatures. The COMPASS force field was used as the molecular mechanics force field in the simulations. Experimental values of density and glass transition temperature were successfully reproduced using the atomistic potentials determined by COMPASS. Diffusion coefficients were determined from long NVT simulation times (up to 3 or 1.5 ns) in the temperature range of 278-378 K. The diffusion coefficients calculated fromthe Einstein relationship agree well with available experimental data. Further studies on the temperature dependence of diffusion coefficients indicate that curvature is observed in the Arrhenius plot of diffusivity versus inverse temperature for methane, but the plots are linear over the investigated temperature range for oxygen and nitrogen. These simulation results are useful to understand the temperature dependence of diffusion coefficients, and provide a basis for the determination of diffusion coefficients at high temperatures and the modeling of thermo-oxidative degradation of polyisoprene.

Keywords: Gas   Diffusion coefficient   Polyisoprene   Molecular dynamics   Molecular simulation  
Received: 2016-04-28 Accepted: 2016-06-29 Publication Date (Web): 2016-06-29
Corresponding Authors: LU Xiang Email:

Fund: The project was supported by the National Natural Science Foundation of China (51375487, 51205402).

Cite this article: LU Xiang, CHEN Xun, WANG Ya-Shun, TAN Yuan-Yuan, GAOMU Zi-Yuan. Molecular Dynamics Simulation of Gas Transport in Amorphous Polyisoprene[J]. Acta Phys. -Chim. Sin., 2016,32 (10): 2523-2530.    doi: 10.3866/PKU.WHXB201606292

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69. 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
70. YUAN Rui, LI Ying, FANG Hong-Bo, WANG Wei.Relationship between Molecular Configuration and Phase Behavior of Partially Hydrolyzed Hydrophobically Modified Polyacrylamide[J]. Acta Phys. -Chim. Sin., 2013,29(04): 706-714
71. 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
72. 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
73. 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
74. 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
75. 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
76. 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
77. 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
78. 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
79. 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
80. 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
81. HUANG Yong-Qi, KANG Xue, XIA Bing, LIU Zhi-Rong.Mechanism of 3D Domain Swapping for Mpro-C: Clues from Molecular Simulations[J]. Acta Phys. -Chim. Sin., 2012,28(10): 2411-2417
82. 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
83. 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
84. 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
85. MEI Yong-Jun, HAN Yi-Xiu, ZHOU Hong, YAO Lin, JIANG Bo.Synergism between Hydrophobically Modified Polyacrylic Acid and Wormlike Micelles[J]. Acta Phys. -Chim. Sin., 2012,28(07): 1751-1756
86. 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
87. 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
88. CHEN Peng-Peng, WANG Jing, YAO Peng-Jun, DU Hai-Ying, LI Xiao-Gan.Synthesis and Gas Sensitivity of In2O3/CdO Composite[J]. Acta Phys. -Chim. Sin., 2012,28(06): 1539-1544
89. LÜ Yong-Jun, CHEN Min.Molecular Transport through Finite-Length Carbon Nanotubes[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1070-1076
90. 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
91. YUAN Zheng, CUI Yong-Li, SHEN Ming-Fang, QIANG Ying-Huai, ZHUANG Quan-Chao.Preparation and Electrochemical Performance of LiTi2(PO4)3/C Composite Cathode for Lithium Ion Batteries[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1169-1176
92. TIAN Xiang-Gui, ZHANG Yue, YANG Tai-Sheng.First-Principles Study of H2 Dissociative Adsorption Reactions on WO3 Surfaces[J]. Acta Phys. -Chim. Sin., 2012,28(05): 1063-1069
93. 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
94. SUN De-Lin, ZHOU Jian.Dissipative Particle Dynamics Simulations on Mesoscopic Structures of Nafion and PVA/Nafion Blend Membranes[J]. Acta Phys. -Chim. Sin., 2012,28(04): 909-916
95. 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
96. MIAO Yan-Lin, SUN Huai, WANG Lin, SUN Ying-Xin.Predicting Hydrogen Storage Performances in Porous Aromatic Frameworks Containing Carboxylate Functional Groups with Divalent Metallic Cations[J]. Acta Phys. -Chim. Sin., 2012,28(03): 547-554
97. ZHANG Jie, WANG Juan-Fen, ZHANG Jian-Jun.Synthesis, Characterization and Thermal Decomposition Mechanism of Rare Earth Complexes with 5-Chloro-2-methoxybenzoic Acid and 1,10-Phenanthroline[J]. Acta Phys. -Chim. Sin., 2012,28(02): 290-296
98. 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
99. ZHAN Wei-Shen, PAN Shi, WANG Qiao, LI Hong, ZHANG Yi.Comparison of D-SS and D-ST Dyes as Photo Sensitizers in Dye-Sensitized Solar Cells[J]. Acta Phys. -Chim. Sin., 2012,28(01): 78-84
100. CHEN Chi, PANG Jun, HAN Shuang, ZHANG Bi-Xia, HUANG Yuan, MIAO Ling, JIANG Jian-Jun.Influence of Functional Group Decoration on Gas Adsorption in MOF-5[J]. Acta Phys. -Chim. Sin., 2012,28(01): 189-194
101. LI Jie-Bin, XU You-Long, XIONG Li-Long, WANG Jing-Ping.Improvement of LiNi1/3Co1/3Mn1/3O2 Cathode Materials by Nano-MgO Doping[J]. Acta Phys. -Chim. Sin., 2011,27(11): 2593-2599
102. 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
103. 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
104. 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
105. 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
106. 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
107. 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
108. 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
109. 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
110. LIU Yu, ZHAO Jia-Fei, GUO Chang-Song, SONG Yong-Chen, LIU Wei-Guo, CHENG Chuan-Xiao, YE Chen-Cheng, XUE Kai-Hua.Memory Effects of Structure I and II Gas Hydrates[J]. Acta Phys. -Chim. Sin., 2011,27(06): 1305-1311
111. 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
112. XU Jia, ZHANG Ming, XU Jian-Hong, MA Gui-Lin.Synthesis and Electrical Properties of La2(Mo1-xVx)2O9-α[J]. Acta Phys. -Chim. Sin., 2011,27(04): 863-868
113. 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
114. 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
115. 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
116. JING Bo, ZHANG Jian, Lü Xin, ZHU Yue-Jun, ZHANG Feng-Jiu, JIANG Wei, TAN Ye-Bang.Dissipative Particle Dynamics Simulation of Interface Tension in the Ternary Triton X-100/Toluene/H2O System[J]. Acta Phys. -Chim. Sin., 2011,27(01): 65-70
117. 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
118. 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
119. CHENG Ying-Wu, YANG Zhi, WEI Hao, WANG Yan-Yan, WEI Liang-Ming, ZHANG Ya-Fei.Progress in Carbon Nanotube Gas Sensor Research[J]. Acta Phys. -Chim. Sin., 2010,26(12): 3127-3142
120. 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
121. 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
122. WANG Jin-Xing, YU Lian-Xiang, WANG Hao-Ming, RUAN Sheng-Ping, LI Jia-Jing, WU Feng-Qing.Preparation and Triethylamine Sensing Properties of Ce-Doped In2O3 Nanofibers[J]. Acta Phys. -Chim. Sin., 2010,26(11): 3101-3105
123. 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
124. 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
125. LI Jian-Ling, GAO Fei, ZHANG Ya-Kun, HE Li-Zhi, HAN Gui-Mei, WANG Xin-Dong.Electropolymerization of Nickel Complexes with Schiff Bases: Effect of Sweep Rate on Anodic Polymerization[J]. Acta Phys. -Chim. Sin., 2010,26(10): 2647-2652
126. 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
127. 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
128. HU Sheng-Zhi, XIE Zhao-Xiong, ZHOU Zhao-Hui.70 Years of Crystallographic van der Waals Radii[J]. Acta Phys. -Chim. Sin., 2010,26(07): 1795-1800
129. 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
130. 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
131. MU Wei, LIU Da-Huan, YANG Qing-Yuan, ZHONG Chong-Li.Diffusion Rates of Gas Molecules Adsorbed in Metal-Organic Frameworks[J]. Acta Phys. -Chim. Sin., 2010,26(06): 1657-1663
132. 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
133. HE Xiang-Wei, LONG Hai-Tao, YUAN Gu, Xu Xiao-Jie, ZHOU Ya-Wei.Investigation of Interaction of Small Natural Product Molecules and Human Telomeric G-Quadruplex and Thermal Stabilities of the Complexes by Electrospray Ionization Mass Spectrometry[J]. Acta Phys. -Chim. Sin., 2010,26(04): 1082-1086
134. XIONG Li-Zhi, HE Ze-Qiang.A New Rheological Phase Route to Synthesize Nano-LiVOPO4 Cathode Material for LithiumIon Batteries[J]. Acta Phys. -Chim. Sin., 2010,26(03): 573-577
135. 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
136. 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
137. 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
138. XIE Hui, LIU Chao.Effects of Surface Wettability on Bubbles in Nanochannels[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2537-2542
139. WANG Wei-Bin, YIN Jian-Zhong, SUN Li-Hua, FENG En-Min.Molecular Dynamics Simulation of Thermodynamic Properties for CO2/Ionic Liquid Systems[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2291-2295
140. LI Fen, XU Xian-Zhi, SONG Hui, XIONG Jin, WU Fei.Impact of Polytetrafluoroethylene Emulsion Binder Pretreatment with Ethanol on the Performance of Gas Diffusion Electrodes[J]. Acta Phys. -Chim. Sin., 2009,25(11): 2205-2210
141. 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
142. 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
143. 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
144. SHI Jie-Hua, XIAO Ke-Ke, LV Yuan-Yuan.Host-Guest Interactions of β-Cyclodextrin with Enantiomers of Ethyl α-Chloropropionates[J]. Acta Phys. -Chim. Sin., 2009,25(07): 1273-1278
145. 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
146. 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
147. 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
148. 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
149. 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
150. WANG Li-Juan, LIU Gou-Sheng, SONG Xing-Fu, YU Jian-Guo.Molecular Modeling for Selective Adsorption of Halite with Dodecylmorpholine[J]. Acta Phys. -Chim. Sin., 2009,25(05): 963-969
151. 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
152. 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
153. 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
154. 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
155. 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
156. CAI Kai-Cong, WANG Jian-Ping.Molecular Dynamical Structures of Glycolaldehyde[J]. Acta Phys. -Chim. Sin., 2009,25(04): 677-683
157. 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
158. SHAO Qing; LV Ling-Hong; LU Xiao-Hua; WEI Ming-Jie; ZHU Yu-Dan; SHEN Wen-Feng.Molecular Simulation of Solute Hydration Structure in Nanoscale Confinement[J]. Acta Phys. -Chim. Sin., 2009,25(03): 583-589
159. 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
160. 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
161. 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
162. 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
163. 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
164. 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
165. 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
166. 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
167. 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
168. 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
169. 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
170. 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
171. LI Xiao-Feng; ZHAO Li-Feng; SUN Huai.Comparison of GEMC and GDI Methods in Prediction of the Fluid Vapor-liquid Equilibrium[J]. Acta Phys. -Chim. Sin., 2008,24(10): 1824-1830
172. 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
173. 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
174. 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
175. 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
176. 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
177. 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
178. 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
179. 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
180. 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
181. MA Chun-An; WANG Xiao-Juan; LI Guo-Hua; LI Mei-Chao; CHEN Song.Electroreduction Characteristics of Nitromethane in Ionic Liquid BMImBF4[J]. Acta Phys. -Chim. Sin., 2007,23(11): 1719-1722
182. 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
183. 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
184. CHEN Yu-Ping; LU Ling-Hong; SHAO Qing; HUANG Liang-Liang; LU Xiao-Hua.Adsorption and Diffusion of Alkanes in Mordenite[J]. Acta Phys. -Chim. Sin., 2007,23(06): 905-910
185. TAI Hui-Ling; JIANG Ya-Dong; XIE Guang-Zhong; DU Xiao-Song; CHEN Xuan.Preparation and Gas Sensitive Properties of Polyaniline/Titanium Oxide Composite Thin Films[J]. Acta Phys. -Chim. Sin., 2007,23(06): 883-888
186. 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
187. CHEN Hong-Xiang;ZHOU Jian-Zhang;XI Yan-Yan;LAN Bi-Bo;FENG Zeng-Fang;YAO Guang-Hua;LIN Zhong-Hua.Charge Transport Performance of Nafion-based Redox Polymer in Atmosphere[J]. Acta Phys. -Chim. Sin., 2007,23(03): 404-408
188. ZENG Yong-Ping;JU Shen-Gui;XING Wei-Hong;CHEN Chang-Lin.Adsorption of Mixtures of Thiophene, Benzene and n-hexane in MFI and MOR Using Molecular Simulation[J]. Acta Phys. -Chim. Sin., 2007,23(03): 343-348
189. HUANG Ke-Long;YANG Sai;LIU Su-Qin;WANG Hai-Bo.Kinetics of Electrode Processes of LiFePO4 in Saturated Lithium Nitrate Solution[J]. Acta Phys. -Chim. Sin., 2007,23(01): 129-133
190. LIU Yong-Ming;LI Gui-Zhi;SONG Wan-Kun;WANG Jin-Jun.Molecular Simulation and Interaction between Human Serum Albumin and Topotecan Hydrochloride[J]. Acta Phys. -Chim. Sin., 2006,22(12): 1456-1459
191. 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
192. 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
193. HU Dao-Zhong;CHEN Shi;WANG Zi-Dong;ZHAO Shu-Hong.The Measurement and Application of Hydrogen Diffusion Coefficient in MH Electrode[J]. Acta Phys. -Chim. Sin., 2006,22(09): 1151-1154
194. 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
195. YU Qing-Hong;ZHOU Ming-Hua;LEI Le-Cheng.Novel Gas Diffusion Electrode System for Effective Production of Hydrogen Peroxide[J]. Acta Phys. -Chim. Sin., 2006,22(07): 883-887
196. 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
197. 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
198. GUO Xiang-Dan; HUANG Shi-Ping; TENG Jia-Wei; XIE Zai-Ku.Study on the Adsorption of Water on NanZSM-5 Type Zeolite: Molecular Simulation[J]. Acta Phys. -Chim. Sin., 2006,22(03): 270-274
199. 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
200. 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
201. ZHAO Peng; FANG Hui-jue; XUE Teng; QI Xi-min; LU Jia-xing.Diffusion Coefficients and Rate Constants of NiCl2(bpy)3 in DMF Determined by Chronocoulometry[J]. Acta Phys. -Chim. Sin., 2005,21(11): 1235-1239
202. 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
203. TANG Xin-cun; HUANG Bo-yun; HE Yue-hui.Dependence of Li+ Diffusion Coefficients in LiMn2O4 on Charge/Discharge Cycles[J]. Acta Phys. -Chim. Sin., 2005,21(09): 957-960
204. ZHUANG Wen-chang; CHEN Xiao; YANG Chun-jie; WANG Lu-yan; CHAI Yong-cun.Study of Ordering for AOT/Water Lamellar Lyotropic Liquid Crystal: Small-angle X-ray Scattering Experiments[J]. Acta Phys. -Chim. Sin., 2005,21(09): 1055-1058
205. 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
206. 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
207. WU Mei-Yin; WANG Jian-Ming; ZHANG Jian-Qing; CAO Chu-Nan.Structure and Electrochemical Performance of Mn-substituted Nickel Hydroxide[J]. Acta Phys. -Chim. Sin., 2005,21(05): 523-527
208. 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
209. 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
210. 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
211. 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
212. 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
213. Yang Bing; Zhang Hai-Quan; Xu Hai; Zheng Yan; Yu Jing-Sheng; Ma Yu-Guang; Shen Jia-Cong.A Theoretical Investigation of Conformation and Electronic Structure of Poly(m-phenylene) and Its Derivatives[J]. Acta Phys. -Chim. Sin., 2004,20(12): 1476-1480
214. Ren Jia-Rong;Liu Ji-Xin;Li Rui-Nian;Zhao Bi-Ying;Xie You-Chang.Influences on Oxidation of SO2 and SO32- by Gas Discharge[J]. Acta Phys. -Chim. Sin., 2004,20(09): 1078-1082
215. Liu Jie-Xiang;Dong Mei;Qin Zhang-Feng;Wang Jian-Guo.Molecular Simulation of Dichlorobenzene Sorption in AlPO4-5Molecular Sieves[J]. Acta Phys. -Chim. Sin., 2004,20(07): 696-700
216. Ren Jia-Rong;Liu Ji-Xin;Li Rui-Nian;Wei Ji-Ying;Zhao Bi-Ying;Xie You-Chang.Oxidation of High Concentration Sulfites by Gas Discharge[J]. Acta Phys. -Chim. Sin., 2004,20(06): 656-658
217. 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
218. 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
219. 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
220. 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
221. 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
222. Yu Yong-Hui;Li Chun-Hua;Lu Ben-Zhuo;Chen Wei-Zu;Wang Cun-Xin.A New Method to Select the Near-native Conformations from the Docked Structures[J]. Acta Phys. -Chim. Sin., 2003,19(08): 757-761
223. 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
224. 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
225. Xu Jian-Xin;Liu Tian-Qing;Guo Rong.Determination of the Diffusion Coefficients of SDS Molecules in SDS/n-C5H11OH/H2O Lyotropic Liquid Crystal[J]. Acta Phys. -Chim. Sin., 2003,19(04): 364-367
226. Zhang Hui;Zhang Bing-Jian;Liang Shi-Qiang;Lu Ying-Hong;Hu Wen-Xuan.Shear Viscosity of Simple Fluids in Porous Media: Molecular Dynamic Simulations and Correlation Models[J]. Acta Phys. -Chim. Sin., 2003,19(04): 352-355
227. Song Ji-Guo;Song Hua-Can;Yang Qi-Qin;Xu Zun-Le.Electoreduction of Cu(II) in Cu (p-CH3C6H4SO3)2+DMSO[J]. Acta Phys. -Chim. Sin., 2003,19(03): 283-285
228. 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
229. 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
230. Wang Jian-Chao;He Feng-Rong;Liu Guan-Kun;Tong Ye-Xiang.Electrochemical Preparation of Y-Mg-Co Alloy Film from Dimethylformamide Bath[J]. Acta Phys. -Chim. Sin., 2002,18(08): 732-736
231. Tang Xin-Cun;He Li-Ping;Chen Zong-Zhang;Xia Xi.Determination of the Li+ Diffusion Coefficient in Graphite By the Method of the Ratio of Potentio-charge Capacity to Galvano-charge Capacity[J]. Acta Phys. -Chim. Sin., 2002,18(08): 705-709
232. 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
233. 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
234. Zhou Jian;Zhu Yu;Wang Wen-Chuan;Lu Xiao-Hua;Wang Yan-Ru;Shi Jun.Molecular Dynamics Study of Supercritical Aqueous Sodium Chloride Solutions[J]. Acta Phys. -Chim. Sin., 2002,18(03): 207-212
235. 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
236. Xu Hua;Shao Jun.Molecular Dynamics Simulation of Fast Li Conduction in Fluoroborate Glasses[J]. Acta Phys. -Chim. Sin., 2002,18(01): 10-13
237. Guo Rong;Ji Yun;Zhang Qi-Qing;Zhang Xiao-Hong.The Effects of Penicillin Potassium Salt on the Characters of CTAB Micelles[J]. Acta Phys. -Chim. Sin., 2002,18(01): 50-54
238. Zhou Jian;Wang Wen-Chuan.Gibbs Ensemble Monte Carlo Simulation of Adsorption Equilibrium of Methane[J]. Acta Phys. -Chim. Sin., 2001,17(08): 723-727
239. Mao Shi-Zhen;Wang Tian-Zhi;Miao Xi-Jia;Fang Xiao-Wen;Yuan Han-Zhen;Du You-Ru;Zhu Lin-Yong;Li Miao-Zhen;Wang Er-Jian.1H NMR Study of Self-assembly of Dendr.PE-PAA,an Amphiphilic Block Copolymer in Aqueous Solution[J]. Acta Phys. -Chim. Sin., 2001,17(08): 743-746
240. Dai Guo-Liang;Dong Xiang-Qun;Sun Zhi-Wei;Hu Wen-Rui.Study on Lysozyme Crystal Growth by Vapor Diffusion Approach Using Dynamic Light Scattering Method[J]. Acta Phys. -Chim. Sin., 2001,17(06): 531-536
241. Tang Zhi-Yuan;Xue Jian-Jun;Liu Chun-Yan;Zhuang Xin-Guo.Determination of the Lithium Ion Diffusion Coefficient in Graphite Anode Material[J]. Acta Phys. -Chim. Sin., 2001,17(05): 385-388
242. Guo Rong;Zhu Xiao-Jun;Song Gen-Ping.Effect ofβ-CD on the Formation and the Properties of SDS Micelle[J]. Acta Phys. -Chim. Sin., 2001,17(04): 314-318
243. Zhang Yong-Hong;Mao Xi-An.Chemical Exchange and Selfdiffusion Dynamics of Quercetin in Solutions[J]. Acta Phys. -Chim. Sin., 2001,17(04): 300-304
244. Liu Bin;Li Ying;Lin Hai-Chao;Cao Chu-Nan.Effect of PVC on the Diffusing Behavior of Water through Alkyd Coatings[J]. Acta Phys. -Chim. Sin., 2001,17(03): 241-244
245. 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
246. 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
247. 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
248. Hou Ting-Jun, An Yu, Ru Bing-Gen, Xu Xiao-Jie.Theoretic Studies of Dynamics Stability to Three Kinds of Metallothioneins[J]. Acta Phys. -Chim. Sin., 2000,16(03): 221-225
249. Shi Lei, Zhang Xiao-Gang, Zhang Xi-Feng, Yang Guan-Ying, Han Bu-Xing, Yan Hai-Ke.Study of Molecular lnteraction in Mixed Supercritical Fluids by Molecular Simulation and Partial Molar Volume Measurement[J]. Acta Phys. -Chim. Sin., 2000,16(01): 31-35
250. 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
251. Zhou Jian, Lu Xiao-Hua, Wang Yan-Ru, Shi Jun.Molecular Dynamics Simulation of Supercritical Water[J]. Acta Phys. -Chim. Sin., 1999,15(11): 1017-1022
252. Jiang Wen-Hua, Liu Hua, Han Shi-Jun.The Measurement of Solute Diffusion Coefficient in Polymers at Infinite Dilution[J]. Acta Phys. -Chim. Sin., 1999,15(07): 668-672
253. Han Guo-Bin, Wu Jin-Tian, Vignes-Adler M.Dynamic Surface Propertes of Foaming Agent C12E8[J]. Acta Phys. -Chim. Sin., 1999,15(04): 327-332
254. 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
255. Liu Wen-Jun, Wu Bing-Liang, Cha Quan-Xing, Zhang Hong.Determination of the Surface Diffusion Coefficient of Hydrogen Atom on a Platinum Plane[J]. Acta Phys. -Chim. Sin., 1998,14(06): 481-484
256. Liu Lei.Abnormal Topologic Properties of 38-atom Lennard-Jones Molecule[J]. Acta Phys. -Chim. Sin., 1998,14(05): 391-393
257. 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
258. Liu Tian-Qing,Guo Rong,Yu Wei-Li,Shen Ming.Diffusion Coefficient and Structure Properties of SDS/BA/H2O System[J]. Acta Phys. -Chim. Sin., 1997,13(05): 401-406
259. 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
260. Liu Tian-Qing,Guo Rong,Shen Ming,Yu Wei-Li.Determination of the Diffusion Coefficients of Micelle and the First CMC and Second CMC in SDS and CTAB Solution[J]. Acta Phys. -Chim. Sin., 1996,12(04): 337-340
261. Shao Shuang,Yu Qing-Sen,Fang Wen-Jun,Lin Rui-Sen.Measurement and Study on the Vapor Heat Capacities of Carboxylic Acids[J]. Acta Phys. -Chim. Sin., 1996,12(02): 169-172
262. Dai Min-Guang,Miao Rui-Ping.Binary Gas Adsorption on Silica Gel with Different Surface Coverage[J]. Acta Phys. -Chim. Sin., 1995,11(11): 968-972
263. 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
264. 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
265. 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
266. Wang Jun-Mei,Hu Zhao-Lin,Ye Xue-Qi.Conformational Analysis of Leu-enkephalin by Molecular Dyanmics Method[J]. Acta Phys. -Chim. Sin., 1995,11(08): 673-677
267. Luo Zhao-Wen,Deng Qiao-Lin,Lai Lu-Hua,Xu Xiao-Jia,Tang You-Qi.Molecular Dynamic Study on Phospholipase A2 and its Complex[J]. Acta Phys. -Chim. Sin., 1995,11(07): 622-626
268. Dai Min-Guang,Miao Rui-Ping.Studies on Binary Gas Solid Adsorption(IV)[J]. Acta Phys. -Chim. Sin., 1995,11(07): 596-600
269. 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
270. Zhang Hong-Yu, Wei Yu.Head Group Effect on Molecular Dynamics Simulation of Labgmuir Monolayers[J]. Acta Phys. -Chim. Sin., 1994,10(11): 998-1003
271. 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
272. 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
273. Pan Jing-Jun, Han Bu-Xing, Yan Hai-Ke, Li Zhi-Fen, Liu Rui-Lin.Solubilities of Methane in Mixed Solvents of Water and t-butye Alcohol[J]. Acta Phys. -Chim. Sin., 1994,10(06): 501-507
274. Wu Xiong-Wu; Shi Jun.A New Simulation Approach to the Entropy-related Properties of Fluids[J]. Acta Phys. -Chim. Sin., 1993,9(06): 740-745
275. 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
276. Ding Yi-Ming; Yu Qing-Sen; Lin Rui-Sen; Zong Han-Xing.A Set of Vapor-Flow Calorimeter and the Heat Capacities of Benzene and Benzene-Cyclohexane[J]. Acta Phys. -Chim. Sin., 1993,9(04): 542-547
277. 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
278. 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
279. Wang Gang; Tao Zu-Yi.Ion Exchange Kinetics of Regeneration for Weak Basic Anion Exchanger[J]. Acta Phys. -Chim. Sin., 1991,7(04): 485-489
280. Xie Yang; Jiang Xiong.Cathodic Reduction of Antimonyl Ions(SbO+)[J]. Acta Phys. -Chim. Sin., 1991,7(03): 354-357
281. Guo Jing-Zhong; Gu Yue-Zhu; Liu Chuan-Pu; Yin Yong-Jia; Cao De-Zhao; Liao Chang-Huan.Energy Transfer Processes in Reaction Between Metastable Atoms Ar,He and Ne with CCl4 and CBr4[J]. Acta Phys. -Chim. Sin., 1991,7(02): 207-210
282. HE Lan-Lan, GUO Yu, ZHAO Jian, JIANG Xin-Rui, YANG Zhong-Zhi, ZHAO Dong-Xia.Study on Coordination Microstructure and Water Exchange Reaction of Zn2+ Aqueous Solution through Molecular Dynamic Simulation using ABEEMσπ Polarizable Force Field[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
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