Table of Contents

• Cover and Table of Contents for Vol.30 No. 2
• 2014, 30 (2): 0

• 502Abstract/Metrics
• 1469 PDF(8178KB)

COMMUNICATION

• Contribution of Chemical Bonding to the Force in Atomic Force Microscopy
• LI Na, CHEN Xi, XUE Qi-Kun
• Non-contact atomic force microscope (NC-AFM) has become a powerful tool. It can provide the atomic structure and chemica...
• 2014, 30 (2): 205 -209 DOI: 10.3866/PKU.WHXB201312131

• 1420Abstract/Metrics
• 1389 PDF(1646KB)

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

• Skeletal and Reduced Mechanisms of n-Decane Simplified with Eigenvalue Analysis
• ZHONG Bei-Jing, YAO Tong, WEN Fei
• Based on the eigenvalue analysis reduction method, a detailed mechanism of n-decane with 118 species and 527 reactions w...
• 2014, 30 (2): 210 -216 DOI: 10.3866/PKU.WHXB201312103

• 1338Abstract/Metrics
• Supporting Info
• 1489 PDF(1294KB)

• Chemical Kinetic Model Development of Biodiesel Surrogate Fuel and Reaction Path Analysis
• PEI Yi-Qiang, ZHENG Zhao-Lei, ZHANG Bo
• In the present study, methyl decanoate (C11H22O2) and n-heptane (nC7H16) were selected as a surrogate of biodiesel fuel....
• 2014, 30 (2): 217 -226 DOI: 10.3866/PKU.WHXB201312102

• 1617Abstract/Metrics
• Supporting Info
• 1297 PDF(2313KB)

• Thermal and Mechanical Properties of Nd³⁺/Yb³⁺ Co-Doped Titanate Glass with Upconversion Emissions
• YU Hui-Mei, PAN Xiu-Hong, ZHANG Ming-Hui, LIU Yan, YU Jian-Ding
• In the present work, Nd3+/Yb3+ co-doped TiO2-La2O3-ZrO2 (TLZ) glasses which were previously prepared by the aerodynamic ...
• 2014, 30 (2): 227 -231 DOI: 10.3866/PKU.WHXB201312161

• 1035Abstract/Metrics
• 952 PDF(756KB)

THEORETICAL AND COMPUTATIONAL CHEMISTRY

• Reactive Molecular Dynamics Simulations of Carbon-Containing Clusters Formation during Pyrolysis of TNT
• LIU Hai, DONG Xiao, HE Yuan-Hang
• ReaxFF molecular dynamics simulations of trinitrotoluene (TNT) pyrolysis show that use of the ReaxFF/lg potential functi...
• 2014, 30 (2): 232 -240 DOI: 10.3866/PKU.WHXB201312101

• 1585Abstract/Metrics
• 1560 PDF(1111KB)

• Theoretical Investigation of Interaction of Benzene Molecule and Si₆O₁₈H₁₂ and Al₆O₂₄H₃₀ Cluster Models
• WANG Xing, QIAN Ping, SONG Kai-Hui, ZHANG Chao, SONG Wei
• Clay minerals are used to remove organics and to remediate soils and groundwater contaminated with petroleum hydrocarbon...
• 2014, 30 (2): 241 -250 DOI: 10.3866/PKU.WHXB201312042

• 1977Abstract/Metrics
• 1008 PDF(2318KB)

• CH₄, CO₂ and H₂OAdsorption on Nonmetallic Atom-Decorated Graphene Surfaces
• LIU Xiao-Qiang, TIAN Zhi-Yue, CHU Wei, XUE Ying
• As an unconventional gas, coalbed methane (CBM) is a desirable alternative energy source to conventional fossil fuels su...
• 2014, 30 (2): 251 -256 DOI: 10.3866/PKU.WHXB201312243

• 2199Abstract/Metrics
• Supporting Info
• 1898 PDF(2602KB)

• Aqueous Solution Effects on the Proton-Transfer Processes of GC and AT Base Pairs
• WU Ying-Xi, WANG Hong-Yan, LIN Yue-Xia
• The effects of the first hydration shell and the bulk solvation effects on the proton-transfer processes of guanine-cyto...
• 2014, 30 (2): 257 -264 DOI: 10.3866/PKU.WHXB201312031

• 1265Abstract/Metrics
• 802 PDF(822KB)

• Axial Coordination Behavior of Corrole Mn^Ⅲ and Mn^VO Complexes with N-Based Ligands
• GONG Li-Zhen, XU Zhi-Guang, XU Xuan, HE Jing, WANG Qi, LIU Hai-Yang
• The axial coordination behavior of the 5,10,15-tris(pentafluorophenyl)corrole manganese [(TPFC)MnⅢ] and 5,10,15-tris(pen...
• 2014, 30 (2): 265 -272 DOI: 10.3866/PKU.WHXB201312181

• 1401Abstract/Metrics
• Supporting Info
• 1126 PDF(2505KB)

• Theoretical Investigations of Tetrathiafulvalene Derivative as Electron Donor in Organic Dye for Dye-Sensitized Solar Cells
• CHEN Xi-Ming, JIA Chun-Yang, WAN Zhong-Quan, YAO Xiao-Jun
• To investigate the effect of a tetrathiafulvalene (TTF) unit on the photovoltaic properties of the corresponding dye sen...
• 2014, 30 (2): 273 -280 DOI: 10.3866/PKU.WHXB201311262

• 1681Abstract/Metrics
• 1155 PDF(891KB)

• Electronic Structures and Optical Properties of Poly(vinylidene fluoride) Crystals
• CHENG He-Ping, CHEN Guang-Hua, QIN Rui, DAN Jia-Kun, HUANG Zhi-Meng, PENG Hui, CHEN Tu-Nan, LEI Jiang-Bo
• The electronic structures and optical properties of the nine poly(vinyldene fluoride) (PVDF) crystalline forms are calcu...
• 2014, 30 (2): 281 -288 DOI: 10.3866/PKU.WHXB201312171

• 1816Abstract/Metrics
• 1295 PDF(1524KB)

• Effects of the Alloying Elements Ti, Cr, Al and B on the Mechanical Properties and Electronic Structure of α-Nb₅Si₃
• ZOU Ai-Hua, XU Jiang, HUANG Hao-Jie
• The structural stability and mechanical properties of α-Nb5Si3 alloyed with Ti, Cr, Al and B were investigated usi...
• 2014, 30 (2): 289 -296 DOI: 10.3866/PKU.WHXB201312191

• 1250Abstract/Metrics
• 1276 PDF(1052KB)

ELECTROCHEMISTRY AND NEW ENERGY

• Influence of Graphene with Different Oxidation Degrees on Nickel Hydroxide Pseudocapacitor Characterization
• HE Yuan-Yuan, ZHANG Jin-Jiang, ZHAO Jian-Wei
• We designed a series of models of reduced graphene oxide sheets (rGNOs) with different oxidation degrees and then studie...
• 2014, 30 (2): 297 -304 DOI: 10.3866/PKU.WHXB201312233

• 1463Abstract/Metrics
• 1333 PDF(1497KB)

• Silicon Supported on Stable Si-O-C Skeleton in High-Performance Lithium-Ion Battery Anode Materials
• WANG Jian-Tao, WANG Yao, HUANG Bin, YANG Juan-Yu, TAN Ao, LU Shi-Gang
• A Si/SiOC/graphite composite structure with high efficiency and long-term cycling stability was synthesized using a cost...
• 2014, 30 (2): 305 -310 DOI: 10.3866/PKU.WHXB201312022

• 1750Abstract/Metrics
• Supporting Info
• 1503 PDF(3337KB)

• Benzenethiolate-Based Solutions for Rechargeable Magnesium Battery Electrolytes
• BIAN Pei-Wen, NULI Yan-Na, Zainapuguli, YANG Jun, WANG Jiu-Lin
• The benzenethiolate-based solutions (RSMgCl)n-AlCl3/tetrahydrofuran (THF) (R=4-methylbenzene, 4-isopropylbenzene, 4-meth...
• 2014, 30 (2): 311 -317 DOI: 10.3866/PKU.WHXB201312201

• 1605Abstract/Metrics
• 1086 PDF(575KB)

• Electrocatalytic Activity of Fe-N/C-TsOH Catalyst for the Oxygen Reduction Reaction in Alkaline Media
• XU Li, PAN Guo-Shun, LIANG Xiao-Lu, LUO Gui-Hai, ZOU Chun-Li, LUO Hai-Mei
• Pyrolyzed carbon supported ferrum polypyrrole (Fe-N/C) catalysts were synthesized with and without the dopant p-toluenes...
• 2014, 30 (2): 318 -324 DOI: 10.3866/PKU.WHXB201312121

• 1616Abstract/Metrics
• 1224 PDF(906KB)

• Preparation of AuPd and Au Microarrays on ITO and Characterization of Electrocatalytic Activity with SECM
• SU Tong-Yu, XIAO Xiao-Jian, YE Meng-Wei, TIAN Xiao-Chun, LIN Jian-Hang, TANG Jing
• Au and AuPd arrays were deposited onto an indium tin oxide (ITO) surface by the electrochemical wet stamping method. Aga...
• 2014, 30 (2): 325 -330 DOI: 10.3866/PKU.WHXB201312242

• 1348Abstract/Metrics
• 1167 PDF(1680KB)

• Preparation of NiO-YSZ-Graphite Aqueous Slurry and Its Application in Fabricating Solid Oxide Fuel Cells by Slip-Casting
• LIU Dan-Dan, XIE Yong-Min, LIU Jiang, WANG Jin-Xia
• Cermet of Ni-YSZ (yttrium-stabilized zirconia) is commonly used as the anode material of solid oxide fuel cells (SOFCs) ...
• 2014, 30 (2): 331 -337 DOI: 10.3866/PKU.WHXB201312241

• 1134Abstract/Metrics
• 1307 PDF(1383KB)

SOFT MATTER

• Preparation and Properties of Nanoencapsulated Phase Change Materials Containing Polyaniline
• NAN Guang-Hua, WANG Jian-Ping, WANG Yan, WANG He, LI Wei, ZHANG Xing-Xiang
• Nanocapsules containing polyaniline homodispersed in n-octadecane (n-Oct) were synthesized by free radical emulsion poly...
• 2014, 30 (2): 338 -344 DOI: 10.3866/PKU.WHXB201312231

• 1191Abstract/Metrics
• 1388 PDF(1131KB)

• Negatively Charged Lipopolyplex for Gene Delivery Based on Low-Molecular-Weight Polyethylenimine and Oleic Acid
• YANG Yang, GUO Xia
• The development of synthetic vectors based on low-molecular-weight polyethylenimine (PEI) and the construction of negati...
• 2014, 30 (2): 345 -350 DOI: 10.3866/PKU.WHXB201311282

• 1242Abstract/Metrics
• Supporting Info
• 1070 PDF(1342KB)

CATALYSIS AND SURFACE SCIENCE

• Effect of Ce Promoter on Catalytic Performance of V/SiO₂ in Oxidative Dehydrogenation of Ethylbenzene with Carbon Dioxide
• ZHANG Hai-Xin, CHEN Shu-Wei, CUI Xing-Yu, PAN Da-Hai, QIN Zhang-Feng, WANG Jian-Guo
• The effect of a Ce promoter on the catalytic properties of V/SiO2 was investigated for the oxidative dehydrogenation of ...
• 2014, 30 (2): 351 -358 DOI: 10.3866/PKU.WHXB201312021

• 1660Abstract/Metrics
• 1074 PDF(539KB)

• Two-Dimensional Continuous Online In situ ATR-FTIR Spectroscopic Investigation of Adsorption of Butyl Xanthate on CuO Surfaces
• SHEN Qi, FAN Ying-Ju, YIN Long, SUN Zhong-Xi
• In this study, a continuous online in situ attenuated total reflection Fourier- transform infrared (ATR-FTIR) spectrosco...
• 2014, 30 (2): 359 -364 DOI: 10.3866/PKU.WHXB201312041

• 1319Abstract/Metrics
• 874 PDF(604KB)

• Determination of Apparent Drug Permeability Coefficients through Chitosan-Sodium Cellulose Sulfate Polyelectrolyte Complex Films
• ZHU Li-Ying, YAN Xiao-Qin, ZHANG Hong-Man, LIN Dong-Qiang, YAO Shan-Jing, JIANG Ling
• The permeability coefficient is a fundamental parameter for devices exploiting the controlled drugrelease behavior of fi...
• 2014, 30 (2): 365 -370 DOI: 10.3866/PKU.WHXB201312091

• 1235Abstract/Metrics
• 877 PDF(683KB)

BIOPHYSICAL CHEMISTRY

• Homology Modeling, Molecular Docking, and 3D-QSAR of Indirubin Analogues as CDK1 Inhibitors
• ZHANG Qing-Qing, YAO Qi-Zheng, ZHANG Sheng-Ping, BI Le-Ming, ZHOU Zhi-Guang, ZHANG Ji
• The abnormal expression of cyclin-dependent kinase 1 (CDK1) leads to stagnation of the G2 phase and a variety of tumors....
• 2014, 30 (2): 371 -381 DOI: 10.3866/PKU.WHXB201312192

• 1613Abstract/Metrics
• 1425 PDF(1751KB)

PHYSICAL CHEMISTRY OF MATERIALS

• Morphology-Controlled Synthesis of Co₃O₄ Nanocubes and Their Catalytic Performance in CO Oxidation
• LÜ Yong-Ge, LI Yong, TA Na, SHEN Wen-Jie
• Co3O4 nanocubes that were exclusively terminated with {100} facets of edge size 10 nm were solvothermally fabricated in ...
• 2014, 30 (2): 382 -388 DOI: 10.3866/PKU.WHXB201312032

• 1746Abstract/Metrics
• 1974 PDF(1286KB)