Acta Phys. -Chim. Sin.

Table of Contents

Cover and Table of Contents for Vol.29 No. 2
Acta Phys. -Chim. Sin. 2013, 29 (02), 0.

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 237-244. DOI: 10.3866/PKU.WHXB201211271

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 245-249. DOI: 10.3866/PKU.WHXB201212251

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 ...
Acta Phys. -Chim. Sin. 2013, 29 (02), 250-254. DOI: 10.3866/PKU.WHXB201211141

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 255-262. DOI: 10.3866/PKU.WHXB201211221

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 263-270. DOI: 10.3866/PKU.WHXB201211231

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 ...
Acta Phys. -Chim. Sin. 2013, 29 (02), 271-278. DOI: 10.3866/PKU.WHXB201211301

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 279-286. DOI: 10.3866/PKU.WHXB201212061

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 287-292. DOI: 10.3866/PKU.WHXB201211261

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 293-297. DOI: 10.3866/PKU.WHXB201211142

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 298-304. DOI: 10.3866/PKU.WHXB201211213

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 305-310. DOI: 10.3866/PKU.WHXB201211201

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 ...
Acta Phys. -Chim. Sin. 2013, 29 (02), 311-318. DOI: 10.3866/PKU.WHXB201212062

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 ...
Acta Phys. -Chim. Sin. 2013, 29 (02), 319-326. DOI: 10.3866/PKU.WHXB201211263

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 327-334. DOI: 10.3866/PKU.WHXB201212032

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 335-340. DOI: 10.3866/PKU.WHXB201211145

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 341-345. DOI: 10.3866/PKU.WHXB201211262

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 346-350. DOI: 10.3866/PKU.WHXB201211302

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 351-357. DOI: 10.3866/PKU.WHXB201211214

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 358-364. DOI: 10.3866/PKU.WHXB201211143

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 365-370. DOI: 10.3866/PKU.WHXB201211144

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 371-376. DOI: 10.3866/PKU.WHXB201211146

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 ...
Acta Phys. -Chim. Sin. 2013, 29 (02), 377-384. DOI: 10.3866/PKU.WHXB201212101

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 ...
Acta Phys. -Chim. Sin. 2013, 29 (02), 385-390. DOI: 10.3866/PKU.WHXB201212031

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 391-396. DOI: 10.3866/PKU.WHXB201212072

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 ...
Acta Phys. -Chim. Sin. 2013, 29 (02), 397-402. DOI: 10.3866/PKU.WHXB201211161

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 403-410. DOI: 10.3866/PKU.WHXB201211022

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 411-417. DOI: 10.3866/PKU.WHXB201211211

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 418-422. DOI: 10.3866/PKU.WHXB201211215

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 ...
Acta Phys. -Chim. Sin. 2013, 29 (02), 423-430. DOI: 10.3866/PKU.WHXB201211212

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 431-438. DOI: 10.3866/PKU.WHXB201211151

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...
Acta Phys. -Chim. Sin. 2013, 29 (02), 439-448. DOI: 10.3866/PKU.WHXB201211272