Acta Phys Chim Sin 2013, Vol.29 No.02

Acta Physico-Chimica Sinica (Wuli Huaxue Xuebao) - 2013, Vol.29 No.02 Online: 14 January 2013

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In this Issue:
Table of Contents
THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
THEORETICAL AND COMPUTATIONAL CHEMISTRY
ELECTROCHEMISTRY AND NEW ENERGY
SOFT MATTER
CATALYSIS AND SURFACE SCIENCE
PHOTOCHEMISTRY AND RADIATION CHEMISTRY
BIOPHYSICAL CHEMISTRY

Table of Contents

Cover and Table of Contents for Vol.29 No. 2

2013, 29 (02): 0-0
Abstract ( 492 )

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THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

Chemical Kinetic Model for Auto-Ignition and Combustion of n-Decane

YAO Tong, ZHONG Bei-Jing

2013, 29 (02): 237-244

doi: 10.3866/PKU.WHXB201211271

Publication Date (Web): 2012-11-27
Abstract ( 1247 )

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Chemical Kinetic Model for Auto-Ignition and Combustion of <em>n</em>-Decane

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

2013, 29 (02): 245-249

doi: 10.3866/PKU.WHXB201212251

Publication Date (Web): 2012-12-25
Abstract ( 971 )

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Solidification of Liquid Fe with Embedded Homogeneous Solid Fe Nanoparticles from Molecular Dynamics Simulations

First-Principles Study of Graphene-Based Biomolecular Sensor

ZOU Hui, NI Xiang, PENG Sheng-Lin, OUYANG Jun, CHEN Yu, OUYANG Fang-Ping

2013, 29 (02): 250-254

doi: 10.3866/PKU.WHXB201211141

Publication Date (Web): 2012-11-14
Abstract ( 1517 )

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First-Principles Study of Graphene-Based Biomolecular Sensor

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

2013, 29 (02): 255-262

doi: 10.3866/PKU.WHXB201211221

Publication Date (Web): 2012-11-22
Abstract ( 1300 )

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Extension of Conjugate <em>π</em> Bridge in Dye Molecules for Dye-Sensitized Solar Cells

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

2013, 29 (02): 263-270

doi: 10.3866/PKU.WHXB201211231

Publication Date (Web): 2012-11-23
Abstract ( 1430 )

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Dissociative Adsorption of Methanethiol on Cu(111) Surface: a Density Functional Theory Study

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

2013, 29 (02): 271-278

doi: 10.3866/PKU.WHXB201211301

Publication Date (Web): 2012-11-30
Abstract ( 840 )

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A Density Functional Theory Study of HF Adsorption on the <em>α</em>-AlF<sub>3</sub>(0001) Surface

Reaction Mechanisms of Ethylene Hydrogenation Catalyzed by Gold(I) Complexes

QIU Yi-Xiang, WAN Ming-Da, CHEN Xian-Yang, WANG Shu-Guang

2013, 29 (02): 279-286

doi: 10.3866/PKU.WHXB201212061

Publication Date (Web): 2012-12-06
Abstract ( 1581 )

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Reaction Mechanisms of Ethylene Hydrogenation Catalyzed by Gold(I) Complexes

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

2013, 29 (02): 287-292

doi: 10.3866/PKU.WHXB201211261

Publication Date (Web): 2012-11-26
Abstract ( 1202 )

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Nano-WO<sub>3</sub> Modified Carbon Nanotube Supported Pt and Their Electrocatalytic Activity for Methanol Electro-Oxidation

Synthesis and Performance of Nano MnO as an Anode Material for Lithium-Ion Batteries

DING Peng, XU You-Long, SUN Xiao-Fei

2013, 29 (02): 293-297

doi: 10.3866/PKU.WHXB201211142

Publication Date (Web): 2012-11-14
Abstract ( 1685 )

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Synthesis and Performance of Nano MnO as an Anode Material for Lithium-Ion Batteries

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

2013, 29 (02): 298-304

doi: 10.3866/PKU.WHXB201211213

Publication Date (Web): 2012-11-21
Abstract ( 948 )

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Synthesis and Electrochemical Capacitive Performances of Novel Hierarchically Micro-Meso-Structured Porous Carbons Fabricated Using Microporous Rod-Like Hydroxyapatites as a Template

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

2013, 29 (02): 305-310

doi: 10.3866/PKU.WHXB201211201

Publication Date (Web): 2012-11-20
Abstract ( 1140 )

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Synthesis and Electrochemical Characterization of RuO<sub>2</sub>·<em>x</em>H<sub>2</sub>O/Graphite Nanosheet Composite Array Electrodes for Supercapacitors

Chemical Compatibility and Electrochemical Performance between LaAlO₃-Based Electrolyte and Selected Anode Materials

QIN Guo-Heng, HUANG Xiao-Wei, HU Zhi

2013, 29 (02): 311-318

doi: 10.3866/PKU.WHXB201212062

Publication Date (Web): 2012-12-06
Abstract ( 888 )

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Chemical Compatibility and Electrochemical Performance between LaAlO<sub>3</sub>-Based Electrolyte and Selected Anode Materials

SOFT MATTER

pH-Induced Concentration and Preservation of Zwitterion-Modified Gold Nanoparticles

HENG Xiao-Ping, YANG Han, HU Jia-Wen

2013, 29 (02): 319-326

doi: 10.3866/PKU.WHXB201211263

Publication Date (Web): 2012-11-26
Abstract ( 1047 )

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pH-Induced Concentration and Preservation of Zwitterion-Modified Gold Nanoparticles

Structure and Emulsification Performance of Amphiphilic Copolymer Self-Assembled Micelles

LIU Na, YI Cheng-Lin, SUN Jian-Hua, WANG Juan-Qin, LIU Xiao-Ya

2013, 29 (02): 327-334

doi: 10.3866/PKU.WHXB201212032

Publication Date (Web): 2012-12-03
Abstract ( 766 )

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Structure and Emulsification Performance of Amphiphilic Copolymer Self-Assembled Micelles

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

2013, 29 (02): 335-340

doi: 10.3866/PKU.WHXB201211145

Publication Date (Web): 2012-11-14
Abstract ( 1281 )

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Influence of Common Solvents on Micellization Behavior and Properties of the Amphiphilic Random Copolymer P(St-<em>co</em>-DM)

Salt Effect on Controlling Aggregation Behavior of Brush-Like Amphiphilic Polymers

WU Xu, CAI Xiao-Xin, WANG Jin-Ben, YANG Hui, SHI Xue-Feng

2013, 29 (02): 341-345

doi: 10.3866/PKU.WHXB201211262

Publication Date (Web): 2012-11-26
Abstract ( 888 )

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Salt Effect on Controlling Aggregation Behavior of Brush-Like Amphiphilic Polymers

Properties and Spreading Kinetics of Water-Based Cypermethrin Microemulsions

ZHANG Long, HAN Jing-Jing, LI Jia-Jia, LIU Tian-Qing

2013, 29 (02): 346-350

doi: 10.3866/PKU.WHXB201211302

Publication Date (Web): 2012-11-30
Abstract ( 715 )

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Properties and Spreading Kinetics of Water-Based Cypermethrin Microemulsions

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

2013, 29 (02): 351-357

doi: 10.3866/PKU.WHXB201211214

Publication Date (Web): 2012-11-21
Abstract ( 1663 )

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Dynamic Surface Adsorption Properties of Sodium Dodecyl Sulfate Aqueous Solution

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

2013, 29 (02): 358-364

doi: 10.3866/PKU.WHXB201211143

Publication Date (Web): 2012-11-14
Abstract ( 1160 )

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Effects of Na<sup>+</sup> in Dilution Steam and Coke Deposition on Catalytic Performance of Methanol-to-Propylene Catalysts

Effects of O Coverage on the Dissociation of O₂ Molecules on the Nb(110) Surface

WANG Qing-Gao, SHANG Jia-Xiang

2013, 29 (02): 365-370

doi: 10.3866/PKU.WHXB201211144

Publication Date (Web): 2012-11-14
Abstract ( 1038 )

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Effects of O Coverage on the Dissociation of O<sub>2</sub> Molecules on the Nb(110) Surface

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

2013, 29 (02): 371-376

doi: 10.3866/PKU.WHXB201211146

Publication Date (Web): 2012-11-14
Abstract ( 1025 )

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Determination of the Adsorption of Xanthate on Mesoporous CuAl<sub>2</sub>O<sub>4</sub> Using a Continuous Online <em>In situ</em> ATR-FTIR Technology

Adsorption of Nicotine from Aqueous Solution by Activated Carbons Prepared from Chinese Fir Sawdust

YANG Ji-Liang, ZHOU Jian-Bin

2013, 29 (02): 377-384

doi: 10.3866/PKU.WHXB201212101

Publication Date (Web): 2012-12-10
Abstract ( 2220 )

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Adsorption of Nicotine from Aqueous Solution by Activated Carbons Prepared from Chinese Fir Sawdust

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

2013, 29 (02): 385-390

doi: 10.3866/PKU.WHXB201212031

Publication Date (Web): 2012-12-03
Abstract ( 942 )

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Catalytic Oxidation Activity of NO on TiO<sub>2</sub>-Supported Mn-Co Composite Oxide Catalysts

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

2013, 29 (02): 391-396

doi: 10.3866/PKU.WHXB201212072

Publication Date (Web): 2012-12-07
Abstract ( 1296 )

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Influence of Ce/Cr Ratio on <sub>2</sub>-CrO<em><sub>x</sub></em> Mixed Oxide Catalysts for the Catalytic Oxidation of 1,2-Dichloroethane

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

2013, 29 (02): 397-402

doi: 10.3866/PKU.WHXB201211161

Publication Date (Web): 2012-11-21
Abstract ( 1146 )

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Photocatalytic Reduction of CO<sub>2</sub> into CH<sub>4</sub> Using SrB<sub>2</sub>O<sub>4</sub> Catalyst

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

2013, 29 (02): 403-410

doi: 10.3866/PKU.WHXB201211022

Publication Date (Web): 2012-11-02
Abstract ( 2110 )

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Preparation and Photocatalytic Activity of Rutile TiO<sub>2</sub>-Graphene Composites

Controllable Synthesis and Photocatalytic Activity of Bi₄Ti₃O₁₂ Particles with Different Morphologies

LIN Xue, GUAN Qing-Feng, LIU Ting-Ting, ZHANG Yao, ZOU Chun-Jie

2013, 29 (02): 411-417

doi: 10.3866/PKU.WHXB201211211

Publication Date (Web): 2012-11-21
Abstract ( 955 )

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Controllable Synthesis and Photocatalytic Activity of Bi<sub>4</sub>Ti<sub>3</sub>O<sub>12</sub> Particles with Different Morphologies

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

2013, 29 (02): 418-422

doi: 10.3866/PKU.WHXB201211215

Publication Date (Web): 2012-11-21
Abstract ( 908 )

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Influence of Atmosphere on the Radiolysis Products of BPC6 under <em>γ</em>-Irradiation

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

2013, 29 (02): 423-430

doi: 10.3866/PKU.WHXB201211212

Publication Date (Web): 2012-11-21
Abstract ( 1059 )

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Molecular Dynamics Simulations of Interactional Mechanism and Binding Energy Calculations between Kinase ABL and Small Molecules Binding at Myristoyl Pocket

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

2013, 29 (02): 431-438

doi: 10.3866/PKU.WHXB201211151

Publication Date (Web): 2012-11-15
Abstract ( 1115 )

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QSAR and Molecular Docking on Five-Membered Heterocyclopyrimidines as Thymidylate Synthase Inhibitors

Rational Design of Affinity Ligand for the Oriented Immobilization of Trypsin

BAI Shu, ZHOU Rong, LIU Fu-Feng

2013, 29 (02): 439-448

doi: 10.3866/PKU.WHXB201211272

Publication Date (Web): 2012-11-27
Abstract ( 1175 )

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Rational Design of Affinity Ligand for the Oriented Immobilization of Trypsin

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Honorary Editor-in-Chief:	TANG You-Qi
Editor-in-Chief:	LIU Zhong-Fan
Associate Editor-in-Chief:	HAN Bu-Xing LIU Ming-Hua
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