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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2015,Vol.31>> Issue(2)>> 261-267     doi: 10.3866/PKU.WHXB201411271         中文摘要
THEORETICAL AND COMPUTATIONAL CHEMISTRY
Molecular Dynamics Simulation of the Separation of CH4/CO2 by Nanoporous Graphene
WEN Bo-Yao, SUN Cheng-Zhen, BAI Bo-Feng
State Key Laboratory of Multiphase Flow in Power Engineering, Xi'an Jiaotong University, Xi'an 710049, P. R. China
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The processes involved in the separation of gaseous CH4/CO2 mixtures using a nanoporous graphene membrane were simulated using a molecular dynamics method, and the effects of three functional modifications (i.e., N/H, all H, and N/―CH3 modifications) in the nanopores were analyzed. The results showed that the gas molecules could form an adsorption layer on the surface of the graphene. The adsorption intensity of the CO2 molecules was higher than that of the CH4 molecules. The functional modifications in the nanopores not only reduced the permeable area, but also improved the adsorption intensity of the gas molecules by changing the potential distribution of atoms at the edge of nanopores, and therefore affecting the permeability and selectivity of the gas mixture being separated by the nanoporous graphene membranes. Furthermore, the permeability of the CO2 molecules was as high as 106 GPU (1 GPU=3.35×10-10 mol·s-1·m-2·Pa-1), which was far greater than those of the existing polymer gas separation membranes. These results therefore demonstrate that nanoporous graphene membranes could be used in an extensive range of applications in industrial gas separation processes, such as natural gas processing and CO2 capture.



Keywords: Nanoporous graphene   Separation membrane   Molecular dynamics   Functional modification  
Received: 2014-09-29 Accepted: 2014-11-26 Publication Date (Web): 2014-11-27
Corresponding Authors: BAI Bo-Feng Email: bfbai@mail.xjtu.edu.cn

Fund: The project was supported by the Foundation for Innovative Research Groups of the National Natural Science Foundation of China (51121092) and National Funds for Distinguished Young Scientists, China (51425603).

Cite this article: WEN Bo-Yao, SUN Cheng-Zhen, BAI Bo-Feng. Molecular Dynamics Simulation of the Separation of CH4/CO2 by Nanoporous Graphene[J]. Acta Phys. -Chim. Sin., 2015,31 (2): 261-267.    doi: 10.3866/PKU.WHXB201411271

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78. 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
79. 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
80. 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
81. 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
82. 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
83. 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
84. 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
85. 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
86. 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
87. 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
88. 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
89. 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
90. 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
91. 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
92. 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
93. 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
94. XIE Hui, LIU Chao.Effects of Surface Wettability on Bubbles in Nanochannels[J]. Acta Phys. -Chim. Sin., 2009,25(12): 2537-2542
95. 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
96. 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
97. 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
98. 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
99. 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
100. 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
101. 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
102. 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
103. 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
104. 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
105. CAI Kai-Cong, WANG Jian-Ping.Molecular Dynamical Structures of Glycolaldehyde[J]. Acta Phys. -Chim. Sin., 2009,25(04): 677-683
106. 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
107. 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
108. 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
109. 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
110. 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
111. 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
112. 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
113. 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
114. 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
115. 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
116. 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
117. 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
118. 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
119. 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
120. 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
121. 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
122. 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
123. 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
124. 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
125. 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
126. 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
127. 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
128. 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
129. 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
130. 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
131. 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
132. 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
133. 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
134. 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
135. 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
136. 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
137. 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
138. 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
139. 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
140. 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
141. 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
142. 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
143. 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
144. 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
145. 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
146. 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
147. 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
148. 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
149. 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
150. 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
151. 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
152. 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
153. 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
154. 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
155. 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
156. 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
157. 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
158. 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
159. 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
160. 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
161. 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
162. 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
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164. 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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166. 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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174. 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
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176. 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
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186. WANG Yun-He, QIN Yuan, YAO Man, WANG Xu-Dong, LI Shu-Ying, WANG Dong, CHEN Ting.Molecular Dynamics Simulation of Chiral Self-assembly Structure on HOPG Surface Driven by Hydrogen Bonds for BIC and HA Systems[J]. Acta Phys. -Chim. Sin., 0,(): 0-0
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