Table of Contents

• Cover and Table of Contents for Vol.29 No. 10
• 2013, 29 (10): 0

• 557Abstract/Metrics
• 1448 PDF(5269KB)

THERMALANALYSIS KINETICS ANDTHERMOKINETICS

• Preface
• ZHANG Jian-Jun
• 2013, 29 (10): 2069 -2070 DOI: 10.3866/PKU.WHXB201309172

• 727Abstract/Metrics
• 784 PDF(475KB)

• Thermal Safety of 2,2,2-Trinitroethyl-N-nitromethyl Amine
• HU Rong-Zu, ZHAO Feng-Qi, GAO Hong-Xu, MA Hai-Xia, ZHANG Hai, Xu Kang-Zhen, Zhao Hong-An, YAO Er-Gang
• To evaluate the thermal safety of 2,2,2-trinitroethyl-N-nitromethyl amine (TNMA), basic data, including specific heat ca...
• 2013, 29 (10): 2071 -2078 DOI: 10.3866/PKU.WHXB201304251

• 1374Abstract/Metrics
• 1086 PDF(515KB)

• Effect of Drying Methods on the Structure and Thermal Decomposition Behavior of Ammonium Perchlorate/Graphene Composites
• WANG Xue-Bao, LI Jin-Qing, LUO Yun-Jun
• Graphene hydrogels were prepared by the sol-gel method, and then used to prepare ammonium perchlorate (AP)/graphene comp...
• 2013, 29 (10): 2079 -2086 DOI: 10.3866/PKU.WHXB201305021

• 1706Abstract/Metrics
• 1389 PDF(2190KB)

• Effects of Lead Complex-Based BTATz on Thermal Behaviors, Non-Isothermal Reaction Kinetics and Combustion Properties of DB/RDX-CMDB Propellants
• LI Wen, REN Ying-Hui, ZHAO Feng-Qi, ZHANG Xian-Bo, MA Hai-Xia, XU Kang-Zhen, WANG Bo-Zhou, SONG Ji-Rong, HU Rong-Zu
• The composite double base (DB)/hexogen (RDX)-modified double base (CMDB) propellants (Nos. DB001 and CMDB100) were prepa...
• 2013, 29 (10): 2087 -2094 DOI: 10.3866/PKU.WHXB201308301

• 2281Abstract/Metrics
• 907 PDF(471KB)

• Thermal Decomposition Characteristic and Kinetics of AIBN in Aniline Solvent
• PENG Min-Jun, LU Gui-Bin, CHEN Wang-Hua, CHEN Li-Ping, LÜ Jia-Yu
• 2,2-Azobisisobutyronitrile (AIBN) is a typical material that shows overlap between endothermic phase change and exotherm...
• 2013, 29 (10): 2095 -2100 DOI: 10.3866/PKU.WHXB201307122

• 2922Abstract/Metrics
• 1437 PDF(394KB)

• Thermokinetics of the Formation Reactions of Metal (Li, Na, Pb, Cu) Salts of 3-Nitro-1,2,4-triazol-5-one
• LI Na, ZHAO Feng-Qi, GAO Hong-Xu, HU Rong-Zu, XIAO Li-Bai, YAO Er-Gang, HUANG Xin-Ping, CHANG Pei
• The thermokinetics of the formation reactions of metal (Li, Na, Pb, Cu) salts of 3-nitro-1,2,4-triazol- 5-one (NTO) was ...
• 2013, 29 (10): 2101 -2106 DOI: 10.3866/PKU.WHXB201307153

• 1335Abstract/Metrics
• 922 PDF(293KB)

• Ionic Association in Binary Ionic Liquids by Conductivity
• NING Hui, HOU Min-Qiang, YANG De-Zhong, KANG Xin-Chen, HAN Bu-Xing
• In this study, the conductivity of 13 ionic liquids (ILs) and 25 related binary mixtures were determined at temperatures...
• 2013, 29 (10): 2107 -2113 DOI: 10.3866/PKU.WHXB201304172

• 1655Abstract/Metrics
• 1214 PDF(396KB)

• Macrocyclic Hydrophobic Effect：Enthalpic Pairwise Interactions of Crown Ethers in Mixtures of DMF and Water
• CHENG Wei-Na, HU Xin-Gen, SHAO Shuang
• The dilution enthalpies of four crown ethers, namely 12-crown-4, 15-crown-5, 18-crown-6, and 4,13-diaza-18-crown-6, in p...
• 2013, 29 (10): 2114 -2122 DOI: 10.3866/PKU.WHXB201305103

• 1403Abstract/Metrics
• 772 PDF(573KB)

• Low-Temperature Heat Capacity and Thermodynamic Functions of Ho(NO₃)₃(C₂H₅O₂N)₄·H₂O
• GAO Xiao-Han, XU Pei, DUAN Wen-Chao, LÜ Xue-Chuan, TAN Zhi-Cheng, LU Qiang
• A complex of a rare-earth metal (Ho) nitrate with glycine (C2H5O2N), Ho(NO3)3(C2H5O2N)4·H2O, was synthesized, and...
• 2013, 29 (10): 2123 -2128 DOI: 10.3866/PKU.WHXB201306051

• 1417Abstract/Metrics
• 1064 PDF(565KB)

• Low Temperature Heat Capacities and Standard Molar Enthalpy of Formation of the Coordination Compound Zn(Met)₃(NO₃)₂·H₂O(s)(Met=L-α-Methionine)
• ZHANG Guo-Chun, ZHOU Chun-Sheng, GAO Sheng-Li
• Low temperature heat capacities of the compound Zn(Met)3(NO3)2·H2O(s) have been measured by a precision automated...
• 2013, 29 (10): 2129 -2134 DOI: 10.3866/PKU.WHXB201309101

• 1546Abstract/Metrics
• 739 PDF(340KB)

REVIEW

• Structures, Stabilities and Physicochemical Properties of Nucleobase Tautomers
• CAO Guo-Jin, ZHENG Wei-Jun
• Nucleobases in DNA and RNA are important building blocks of the genetic codes and are critical in transferring genetic i...
• 2013, 29 (10): 2135 -2147 DOI: 10.3866/PKU.WHXB201308011

• 2087Abstract/Metrics
• 1439 PDF(1492KB)

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

• Thermodynamic Optimization of the Al-Fe-P Ternary System
• CAO Zhan-Min, XIE Wei, WANG Kun-Peng, NIU Chun-Ju, DU Guang-Wei, QIAO Zhi-Yu
• A critical thermodynamic optimization of the Al-Fe-P ternary system was performed using the CALPHAD method. Among the su...
• 2013, 29 (10): 2148 -2156 DOI: 10.3866/PKU.WHXB201307291

• 1443Abstract/Metrics
• 838 PDF(553KB)

• Density, Viscosity and Conductivity of Protic Ionic Liquid N,N-DimethylethanolammoniumPropionate
• LI Chang-Ping, LI Zhuo, ZOU Ben-Xue, LIU Qing-Shan, LIU Xiao-Xia
• The density, viscosity, and conductivity of protic ionic liquid (PIL) N,N-dimethylethanolammonium propionate (DMEOAP) we...
• 2013, 29 (10): 2157 -2161 DOI: 10.3866/PKU.WHXB201307293

• 2382Abstract/Metrics
• Supporting Info
• 2365 PDF(565KB)

• Synthesis and Characterization of a Cu(I) Complex of Dipyrido[3,2-a：2’,3’-c]-7-aza-phenazine and Its Interaction with DNA
• GAO Yun-Yan, CAO Lu, OU Zhi-Ze, CHEN Chen, LI Yi, WANG Xue-Song
• A 1,10-phenanthroline dipyrido[3,2-a:2',3'-c]-7-aza-phenazine derivative (dpapz) and its Cu(I) complex [Cu(dpapz)2]PF6 a...
• 2013, 29 (10): 2162 -2172 DOI: 10.3866/PKU.WHXB201308152

• 1342Abstract/Metrics
• 1139 PDF(1485KB)

THEORETICAL AND COMPUTATIONAL CHEMISTRY

• Towards Understanding the Origin and Nature of the Conformational Stability of Water Clusters：a Density Functional Theory and Quantum Molecular Dynamics Study
• WANG You-Juan, ZHAO Dong-Bo, RONG Chun-Ying, LIU Shu-Bin
• To find out what interaction dictates the molecular stability is essential, yet still controversial even for simplest mo...
• 2013, 29 (10): 2173 -2179 DOI: 10.3866/PKU.WHXB201308272

• 1697Abstract/Metrics
• 1144 PDF(892KB)

• Ab Initio Molecular Dynamics Simulations of Structural Properties of Be²⁺ in Water, Methanol and Ethanol
• ZENG Yong-Ping, SHI Rong, YANG Zheng-Hua
• Car-Parrinello molecular dynamics simulations are performed on Be2+ ion in water, methanol, and ethanol to study their s...
• 2013, 29 (10): 2180 -2186 DOI: 10.3866/PKU.WHXB201307152

• 1488Abstract/Metrics
• Supporting Info
• 1156 PDF(1489KB)

• Theoretical Study of Calix[4]pyrrole Complexes with Halide and AmmoniumIons
• CHEN Xue-Song, LU Peng-Fei, DONG Yu-Hui, XIE Ju
• Density functional theory M06-2X/6-31G(d, p) was used on complexes of calix[4]pyrrole (CP) with halide anions (X-=F-, Cl...
• 2013, 29 (10): 2187 -2197 DOI: 10.3866/PKU.WHXB201308142

• 1375Abstract/Metrics
• 1316 PDF(4806KB)

• Quantum Chemical Study on the Adsorption of Formic on a Pt-Sn(111)/CAlloy Surface
• TANG Fa-Wei, GUO Wei-Min, TANG Nan-Nan, PEI Jun-Yan, XU Xuan
• Density functional theory (DFT) and self-consistent periodic calculations were used to investigate the adsorption of for...
• 2013, 29 (10): 2198 -2206 DOI: 10.3866/PKU.WHXB201307294

• 1493Abstract/Metrics
• 1171 PDF(1552KB)

• Molecular Simulation on Hydrogen Storage Capacities of Porous Metal Organic Frameworks
• WU Xuan-Jun, ZHENG Ji, LI Jiang, CAI Wei-Quan
• The adsorption equilibriumproperties of H2 molecules in various metal-organic frameworks (MOFs) including IRMOF-61, IRMO...
• 2013, 29 (10): 2207 -2214 DOI: 10.3866/PKU.WHXB201307191

• 1620Abstract/Metrics
• 1327 PDF(2039KB)

• Nonlinear Optical Properties：Second Harmonic Generation for Aromatic Amino Acids
• WEI Jing, CHENG Wen-Dan
• The geometrical structures of a series of neutral, protonated, and deprotonated aromatic amino acids (Phe, [Phe―H]-, Phe...
• 2013, 29 (10): 2215 -2220 DOI: 10.3866/PKU.WHXB201308141

• 1160Abstract/Metrics
• 788 PDF(1460KB)

ELECTROCHEMISTRY AND NEW ENERGY

• Inhibition Effect of Pyrimidine Derivatives on the Corrosion of Steel in Hydrochloric Acid Solution
• LI Xiang-Hong, XIE Xiao-Guang
• The inhibition effect of two pyrimidine derivatives, 2- hydroxypyrimidine (HP) and 2- mercaptopyrimidine (MP), on the co...
• 2013, 29 (10): 2221 -2231 DOI: 10.3866/PKU.WHXB201307301

• 1868Abstract/Metrics
• 988 PDF(1532KB)

CATALYSIS AND SURFACE SCIENCE

• Cu-Doped Titania Nanotubes for Visible-Light Photocatalytic Mineralization of Toluene
• ZHAO Wei-Rong, XI Hai-Ping, LIAO Qiu-Wen
• Based on hydrogen titanate nanotubes prepared by a low-temperature hydrothermal technique, Cu-doped titania nanotube (Cu...
• 2013, 29 (10): 2232 -2238 DOI: 10.3866/PKU.WHXB201308291

• 1889Abstract/Metrics
• 1266 PDF(838KB)

• Preparation of Fe₃O₄ Modified Pt-Ru/C Nanocatalysts and Their Catalytic Properties for the Selective Hydrogenation of ortho-Chloronitrobenzene under Solvent-Free Conditions
• WANG Ya-Nan, YANG Yu-Xia, LI Yong-Wen, LAI Jun-Hua, SUN Kun-Peng
• Aseries of Fe3O4-modified Pt-Ru/C nanocomposite catalysts were prepared by impregnation and hydrazine hydrate reduction ...
• 2013, 29 (10): 2239 -2244 DOI: 10.3866/PKU.WHXB201308151

• 1862Abstract/Metrics
• 6133 PDF(19455KB)

• Catalytic Behaviors and Stability of Aerogel Silica-Supported Ni Catalysts for the Partial Oxidation of Methane into Synthesis Gas
• LI Qi, HOU Yu-Hui, DONG Ling-Yu, HUANG Ming-Xiang, WENG Wei-Zheng, XIA Wen-Sheng, WAN Hui-Lin
• Two types of aerogel silica, denoted as SiO2-A(or B)G are synthesized with either solvent substitution (A) or solvent su...
• 2013, 29 (10): 2245 -2254 DOI: 10.3866/PKU.WHXB201308201

• 1481Abstract/Metrics
• 1121 PDF(4296KB)

• Influence of Adding Zr_0.5Ti_0.5O₂ on the Performance of Supercritical Cracking Catalyst for RP-3
• JIAO Yi, QIN Li-Xiao, LI Xiong-Jian, WANG Jia, WANG Jian-Li, ZHU Quan, LI Xiang-Yuan, CHEN Yao-Qiang
• Zr0.5Ti0.5O2 was prepared by co-precipitation and tested for its catalytic performance under supercritical conditions wh...
• 2013, 29 (10): 2255 -2262 DOI: 10.3866/PKU.WHXB201308271

• 975Abstract/Metrics
• 891 PDF(1368KB)

• Hydrolysis of Methyl-β-D-cellobioside Catalyzed by Functional Micelles with Glutamic Acid under Mild Conditions
• LIU Ying, MENG Xiang-Guang, YU Wei-Feng, LI Xiao-Hong, PENG Xiao
• Asurfactant with long alkyl chains and glutamic acid, Nα-dodecyl-L-glutamic acid, was synthesized. Micelles of thi...
• 2013, 29 (10): 2263 -2270 DOI: 10.3866/PKU.WHXB201307292

• 1076Abstract/Metrics
• Supporting Info
• 1014 PDF(940KB)

PHOTOCHEMISTRY AND RADIATION CHEMISTRY

• Preparation and Luminescence Properties of Dy³⁺-Doped Full-Color Emitting Ca₉La(PO₄)₇ Phosphors
• HU Zheng-Fa, MENG Tao, ZHANG Wei, CUI Yue-Peng, LUO Li, WANG Yin-Hai
• Dy3+-doped Ca9La(PO4)7 phosphors were synthesized by a high-temperature solid-state reaction. X-ray diffraction (XRD) an...
• 2013, 29 (10): 2271 -2275 DOI: 10.3866/PKU.WHXB201307162

• 1571Abstract/Metrics
• 1109 PDF(709KB)

BIOPHYSICAL CHEMISTRY

• Reverse Virtual Screening on Persistent Organic Pollutants 4,4’-DDE and CB-153
• XU Xian-Jin, SU Ji-Guo, LIU Bin, LI Chun-Hua, TAN Jian-Jun, ZHANG Xiao-Yi, CHEN Wei-Zu, WANG Cun-Xin
• Persistent organic pollutants (POPs) cause various diseases in both human and wildlife and have become a new global envi...
• 2013, 29 (10): 2276 -2285 DOI: 10.3866/PKU.WHXB201307161

• 1199Abstract/Metrics
• 1320 PDF(1334KB)

PHYSICAL CHEMISTRY OF MATERIALS

• Controllable Preparation of Rambutan-Shape AlOOH/Al₂O₃ Nanomaterials with a Composite Soft Template
• XU Jing, QIANG Jin-Feng, WANG Rui-Juan, NIU Wen-Jun, SHEN Ming
• Using PEG4000-DL-aspartic acid as a composite soft template, Al(NO3)3 as an aluminumsource and urea as an alkali source,...
• 2013, 29 (10): 2286 -2294 DOI: 10.3866/PKU.WHXB201307151

• 1290Abstract/Metrics
• 1305 PDF(3155KB)