Table of Contents

• Cover and Table of Contents for Vol.29 No. 2
• 2013, 29 (02): 0

• 618Abstract/Metrics
• 1513 PDF(4970KB)

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

• Chemical Kinetic Model for Auto-Ignition and Combustion of n-Decane
• YAO Tong, ZHONG Bei-Jing
• A chemical kinetic model containing 46 species and 167 reactions was developed for the auto-ignition and combustion of n...
• 2013, 29 (02): 237 -244 DOI: 10.3866/PKU.WHXB201211271

• 1885Abstract/Metrics
• Supporting Info
• 1948 PDF(702KB)

THEORETICAL AND COMPUTATIONAL CHEMISTRY

• Solidification of Liquid Fe with Embedded Homogeneous Solid Fe Nanoparticles from Molecular Dynamics Simulations
• WU Yong-Quan, SHEN Tong, LU Xiu-Ming, ZHANG Ning, LAI Li-Shan, GAO Shuai
• Solidification processes of liquid Fe with embedded homogeneous solid nanoparticle whose radius ranges from 0.4 to 1.8 n...
• 2013, 29 (02): 245 -249 DOI: 10.3866/PKU.WHXB201212251

• 1403Abstract/Metrics
• 1112 PDF(970KB)

• First-Principles Study of Graphene-Based Biomolecular Sensor
• ZOU Hui, NI Xiang, PENG Sheng-Lin, OUYANG Jun, CHEN Yu, OUYANG Fang-Ping
• First-principles calculations were applied to design and study the electron transport behavior of a biomolecular sensor ...
• 2013, 29 (02): 250 -254 DOI: 10.3866/PKU.WHXB201211141

• 1917Abstract/Metrics
• 1984 PDF(1329KB)

• Extension of Conjugate π Bridge in Dye Molecules for Dye-Sensitized Solar Cells
• ZHAN Wei-Shen, LI Rui, PAN Shi, GUO Ying-Nan, ZHANG Yi
• Taking dye D5 molecules as the prototype, different types and different elemental quantities of conjugate π bridge wa...
• 2013, 29 (02): 255 -262 DOI: 10.3866/PKU.WHXB201211221

• 1776Abstract/Metrics
• 1459 PDF(2761KB)

• Dissociative Adsorption of Methanethiol on Cu(111) Surface: a Density Functional Theory Study
• FAN Xiao-Li, LIU Yan, DU Xiu-Juan, LIU Chong, ZHANG Chao
• The interaction of methanethiol (CH3SH) molecules with the Cu(111) surface was investigated using a first-principles met...
• 2013, 29 (02): 263 -270 DOI: 10.3866/PKU.WHXB201211231

• 1811Abstract/Metrics
• 2074 PDF(1335KB)

• A Density Functional Theory Study of HF Adsorption on the α-AlF₃(0001) Surface
• LIU Rui Teng Bo-Tao, QUAN Jie-Li, LANG Jia-Jian, Luo Meng-Fei
• Using density functional theory, the adsorption behaviors of HF at α-AlF3(0001) surfaces with different coverages ...
• 2013, 29 (02): 271 -278 DOI: 10.3866/PKU.WHXB201211301

• 1204Abstract/Metrics
• 1818 PDF(3216KB)

• Reaction Mechanisms of Ethylene Hydrogenation Catalyzed by Gold(I) Complexes
• QIU Yi-Xiang, WAN Ming-Da, CHEN Xian-Yang, WANG Shu-Guang
• The reaction mechanisms of ethylene hydrogenation catalyzed by Au(I) complexes AuX (X=F, Cl, Br, I) and AuPR3+ (R = F, C...
• 2013, 29 (02): 279 -286 DOI: 10.3866/PKU.WHXB201212061

• 2147Abstract/Metrics
• 1084 PDF(845KB)

ELECTROCHEMISTRY AND NEW ENERGY

• Nano-WO₃ Modified Carbon Nanotube Supported Pt and Their Electrocatalytic Activity for Methanol Electro-Oxidation
• ZHOU Yang, CHU You-Qun, LIU Wei-Ming, MA Chun-An
• Nano-WO3-modified carbon nanotube supported Pt nanoparticles (Pt-WO3/CNT) with uniform dimensions were prepared by adsor...
• 2013, 29 (02): 287 -292 DOI: 10.3866/PKU.WHXB201211261

• 1627Abstract/Metrics
• 1708 PDF(2590KB)

• Synthesis and Performance of Nano MnO as an Anode Material for Lithium-Ion Batteries
• DING Peng, XU You-Long, SUN Xiao-Fei
• Transition metal oxides, especially manganese monoxide (MnO), are being intensively studied as candidate anode materials...
• 2013, 29 (02): 293 -297 DOI: 10.3866/PKU.WHXB201211142

• 2184Abstract/Metrics
• 1902 PDF(705KB)

• Synthesis and Electrochemical Capacitive Performances of Novel Hierarchically Micro-Meso-Structured Porous Carbons Fabricated Using Microporous Rod-Like Hydroxyapatites as a Template
• HONG Xiao-Ting, WU Xiao-Hui, MO Ming-Yue, LUO Zhi-Ping, HUI Kwan San, CHEN Hong-Yu, LI Lai-sheng, HUI Kwun Nam, ZHANG Qiu-Yun
• Electrochemical capacitors (ECs) are attractive energy storage systems for applications with high power requirements. Po...
• 2013, 29 (02): 298 -304 DOI: 10.3866/PKU.WHXB201211213

• 1386Abstract/Metrics
• Supporting Info
• 1187 PDF(1972KB)

• Synthesis and Electrochemical Characterization of RuO₂·xH₂O/Graphite Nanosheet Composite Array Electrodes for Supercapacitors
• HU Ying-Ying, HU Zhong-Ai, ZHANG Ya-Jun, LU Ai-Lian, XU Huan, ZHANG Zi-Yu, YANG Yu-Ying, LI Li, WU Hong-Ying
• We used electrochemical exfoliation to construct graphite nanosheet (GNS) arrays, in which the varying number of nanoshe...
• 2013, 29 (02): 305 -310 DOI: 10.3866/PKU.WHXB201211201

• 1592Abstract/Metrics
• 2515 PDF(2774KB)

• Chemical Compatibility and Electrochemical Performance between LaAlO₃-Based Electrolyte and Selected Anode Materials
• QIN Guo-Heng, HUANG Xiao-Wei, HU Zhi
• Powders of La0.90Sr0.10Al0.97Mg0.03O3-δ (LSAM) were synthesized by the glycine-nitrate process, and then sintered ...
• 2013, 29 (02): 311 -318 DOI: 10.3866/PKU.WHXB201212062

• 1281Abstract/Metrics
• 1505 PDF(2050KB)

SOFT MATTER

• pH-Induced Concentration and Preservation of Zwitterion-Modified Gold Nanoparticles
• HENG Xiao-Ping, YANG Han, HU Jia-Wen
• In this work, the stability and reversible aggregation properties of zwitterion-modified Au nanoparticles (Au NPs) were ...
• 2013, 29 (02): 319 -326 DOI: 10.3866/PKU.WHXB201211263

• 1484Abstract/Metrics
• 1416 PDF(1607KB)

• Structure and Emulsification Performance of Amphiphilic Copolymer Self-Assembled Micelles
• LIU Na, YI Cheng-Lin, SUN Jian-Hua, WANG Juan-Qin, LIU Xiao-Ya
• The photosensitive amphiphilic copolymer poly-(styrene-alt-maleic anhydride)-co-poly (7-(4-vinylbenzyloxyl)-4-methylcoum...
• 2013, 29 (02): 327 -334 DOI: 10.3866/PKU.WHXB201212032

• 1163Abstract/Metrics
• 1193 PDF(1875KB)

• Influence of Common Solvents on Micellization Behavior and Properties of the Amphiphilic Random Copolymer P(St-co-DM)
• CHEN Mei-Ling, CHEN Shan-Shan, YI Cheng-Lin, WANG Li-Xiang, GENG Zhi-Xin, LIU Xiao-Ya
• Styrene monomer (St) and dimethylaminoethyl methacrylate monomer (DMAEMA) were used to synthesize the amphiphilic random...
• 2013, 29 (02): 335 -340 DOI: 10.3866/PKU.WHXB201211145

• 1744Abstract/Metrics
• 1561 PDF(1913KB)

• Salt Effect on Controlling Aggregation Behavior of Brush-Like Amphiphilic Polymers
• WU Xu, CAI Xiao-Xin, WANG Jin-Ben, YANG Hui, SHI Xue-Feng
• The extraordinary properties of amphiphilic polymers originate from their unique skeleton structures and the aggregation...
• 2013, 29 (02): 341 -345 DOI: 10.3866/PKU.WHXB201211262

• 1195Abstract/Metrics
• 1324 PDF(851KB)

• Properties and Spreading Kinetics of Water-Based Cypermethrin Microemulsions
• ZHANG Long, HAN Jing-Jing, LI Jia-Jia, LIU Tian-Qing
• Water-based cypermethrin microemulsions were prepared by adding oil to emulsified water, with ethyl butyrate as the solv...
• 2013, 29 (02): 346 -350 DOI: 10.3866/PKU.WHXB201211302

• 1075Abstract/Metrics
• 938 PDF(500KB)

• Dynamic Surface Adsorption Properties of Sodium Dodecyl Sulfate Aqueous Solution
• FAN Hai-Ming, ZHANG Yi-Nuo, ZHANG Jin, WANG Dong-Ying, GAO Jian-Bo, KANG Wan-Li, MENG Xiang-Can, ZHAO Jian, XU Hai
• The dynamic surface adsorption properties of aqueous sodium dodecyl sulfate (SDS) solutions were investigated at differe...
• 2013, 29 (02): 351 -357 DOI: 10.3866/PKU.WHXB201211214

• 2604Abstract/Metrics
• 1659 PDF(761KB)

CATALYSIS AND SURFACE SCIENCE

• Effects of Na⁺ in Dilution Steam and Coke Deposition on Catalytic Performance of Methanol-to-Propylene Catalysts
• WANG Feng, YAN Shu-Jun, YONG Xiao-Jing, LUO Chun-Tao, ZHANG Qing, WEN Peng-Yu, GONG Yan-Jun, DOU Tao
• The effects of Na+ in dilution steam and coke deposition on the physicochemical properties andcatalytic performance of Z...
• 2013, 29 (02): 358 -364 DOI: 10.3866/PKU.WHXB201211143

• 1721Abstract/Metrics
• 1297 PDF(783KB)

• Effects of O Coverage on the Dissociation of O₂ Molecules on the Nb(110) Surface
• WANG Qing-Gao, SHANG Jia-Xiang
• The effects of oxygen atom coverage on the dissociation of O2 molecules at the Nb(110) surface were investigated using d...
• 2013, 29 (02): 365 -370 DOI: 10.3866/PKU.WHXB201211144

• 1469Abstract/Metrics
• 1034 PDF(2739KB)

• Determination of the Adsorption of Xanthate on Mesoporous CuAl₂O₄ Using a Continuous Online In situ ATR-FTIR Technology
• GE Dong-Lai, FAN Ying-Ju, YIN Long, SUN Zhong-Xi
• In this study, mesoporous nano CuAl2O4 was synthesized through a coprecipitation method using simple mixed templates con...
• 2013, 29 (02): 371 -376 DOI: 10.3866/PKU.WHXB201211146

• 1508Abstract/Metrics
• 1827 PDF(726KB)

• Adsorption of Nicotine from Aqueous Solution by Activated Carbons Prepared from Chinese Fir Sawdust
• YANG Ji-Liang, ZHOU Jian-Bin
• Adsorption of nicotine from aqueous solution by activated carbons with different pore sizes and chemical properties was ...
• 2013, 29 (02): 377 -384 DOI: 10.3866/PKU.WHXB201212101

• 2845Abstract/Metrics
• 1181 PDF(1744KB)

• Catalytic Oxidation Activity of NO on TiO₂-Supported Mn-Co Composite Oxide Catalysts
• XU Wen-Qing, ZHAO Jun, WANG Hai-Rui, ZHU Ting-Yu, LI Peng, JING Peng-Fei
• Globally, NOx is one of the most widespread pollutants. It is generated mainly from the burning of fossil fuels, and NO ...
• 2013, 29 (02): 385 -390 DOI: 10.3866/PKU.WHXB201212031

• 1351Abstract/Metrics
• 1453 PDF(1284KB)

• Influence of Ce/Cr Ratio on ₂-CrO_x Mixed Oxide Catalysts for the Catalytic Oxidation of 1,2-Dichloroethane
• MENG Zhong-Hua, YANG Peng, ZHOU Ren-Xian
• CeO2, Cr2O3, and CeO2-CrOx mixed oxides with molar ratios of Ce to Cr of 9/1, 4/1, 2/1, 1/1, 1/2, 1/4, and 1/8 were prep...
• 2013, 29 (02): 391 -396 DOI: 10.3866/PKU.WHXB201212072

• 1856Abstract/Metrics
• 1242 PDF(787KB)

• Photocatalytic Reduction of CO₂ into CH₄ Using SrB₂O₄ Catalyst
• GUO Li-Mei, KUANG Yuan-Jiang, YANG Xiao-Dan, YU Yan-Long, YAO Jiang-Hong, CAO Ya-An
• The reduction of carbon dioxide to methane in the presence of water was used to evaluate the photocatalytic activity of ...
• 2013, 29 (02): 397 -402 DOI: 10.3866/PKU.WHXB201211161

• 1656Abstract/Metrics
• 1721 PDF(1298KB)

• Preparation and Photocatalytic Activity of Rutile TiO₂-Graphene Composites
• GAN Yong-Ping, QIN Huai-Peng, HUANG Hui, TAO Xin-Yong, FANG Jun-Wu, ZHANG Wen-Kui
• In this work, graphene oxide (GO) was prepared from natural flake graphite by the modified Hummers method. A series of c...
• 2013, 29 (02): 403 -410 DOI: 10.3866/PKU.WHXB201211022

• 2732Abstract/Metrics
• 2202 PDF(1414KB)

• Controllable Synthesis and Photocatalytic Activity of Bi₄Ti₃O₁₂ Particles with Different Morphologies
• LIN Xue, GUAN Qing-Feng, LIU Ting-Ting, ZHANG Yao, ZOU Chun-Jie
• Bismuth titanate (Bi4Ti3O12, BIT) particles with different morphologies were synthesized by a one-step hydrothermal proc...
• 2013, 29 (02): 411 -417 DOI: 10.3866/PKU.WHXB201211211

• 1375Abstract/Metrics
• 1437 PDF(1231KB)

PHOTOCHEMISTRY AND RADIATION CHEMISTRY

• Influence of Atmosphere on the Radiolysis Products of BPC6 under γ-Irradiation
• AO Yin-Yong, WANG Qian, PENG Jing, HUANG Wei, ZHAI Mao-Lin, LONG Xing-Gui
• Bis(2-propyloxy)calix[4]crown-6 (BPC6) is an effective separation agent for the removal of cesium from high-level liquid...
• 2013, 29 (02): 418 -422 DOI: 10.3866/PKU.WHXB201211215

• 1283Abstract/Metrics
• 989 PDF(956KB)

BIOPHYSICAL CHEMISTRY

• Molecular Dynamics Simulations of Interactional Mechanism and Binding Energy Calculations between Kinase ABL and Small Molecules Binding at Myristoyl Pocket
• YANG Li-Jun, LIU Qian, YUAN Wen-Bin, YANG Sheng-Yong
• We performed molecular dynamics simulations on complexes of ABL to investigate the binding of imatinib, P16 (binding at ...
• 2013, 29 (02): 423 -430 DOI: 10.3866/PKU.WHXB201211212

• 1460Abstract/Metrics
• 1546 PDF(921KB)

• QSAR and Molecular Docking on Five-Membered Heterocyclopyrimidines as Thymidylate Synthase Inhibitors
• KANG Cong-Min, ZHAO Xu-Hao, WANG Xin-Yu, CHENG Jia-Gao, LÜ Ying-Tao
• The three-dimensional quantitative structure-activity relationships (3D-QSAR) were established for 38 five-membered hete...
• 2013, 29 (02): 431 -438 DOI: 10.3866/PKU.WHXB201211151

• 1557Abstract/Metrics
• 1383 PDF(993KB)

• Rational Design of Affinity Ligand for the Oriented Immobilization of Trypsin
• BAI Shu, ZHOU Rong, LIU Fu-Feng
• Based on the three-dimensional (3D) structure of trypsin, 2-nitrophenyl-β-D-glucopyranoside was selected from the Z...
• 2013, 29 (02): 439 -448 DOI: 10.3866/PKU.WHXB201211272

• 1727Abstract/Metrics
• 1569 PDF(2105KB)