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Acta Phys. -Chim. Sin.
Acta Phys. -Chim. Sin.
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中文
Current Issue
2013 Vol. 29,No. 02
Published: 14 January 2013
Current column
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.
1004
Abstract/Metrics
1607
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
4163
Abstract/Metrics
Supporting Info
2257
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
3346
Abstract/Metrics
1286
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
3669
Abstract/Metrics
2233
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
3715
Abstract/Metrics
1598
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
3736
Abstract/Metrics
2246
PDF(1335KB)
A Density Functional Theory Study of HF Adsorption on the
α
-AlF
3
(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
2739
Abstract/Metrics
2108
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
4424
Abstract/Metrics
1369
PDF(845KB)
ELECTROCHEMISTRY AND NEW ENERGY
Nano-WO
3
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
3431
Abstract/Metrics
1911
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
4017
Abstract/Metrics
2246
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
3658
Abstract/Metrics
Supporting Info
1408
PDF(1972KB)
Synthesis and Electrochemical Characterization of RuO
2
·
x
H
2
O/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
3560
Abstract/Metrics
2940
PDF(2774KB)
Chemical Compatibility and Electrochemical Performance between LaAlO
3
-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
3114
Abstract/Metrics
1669
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
3070
Abstract/Metrics
1608
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
2592
Abstract/Metrics
1338
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
3346
Abstract/Metrics
1754
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
2631
Abstract/Metrics
1481
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
2999
Abstract/Metrics
1106
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
5143
Abstract/Metrics
2052
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
3414
Abstract/Metrics
1413
PDF(783KB)
Effects of O Coverage on the Dissociation of O
2
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
3240
Abstract/Metrics
1236
PDF(2739KB)
Determination of the Adsorption of Xanthate on Mesoporous CuAl
2
O
4
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
3201
Abstract/Metrics
2088
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
4927
Abstract/Metrics
1340
PDF(1744KB)
Catalytic Oxidation Activity of NO on TiO
2
-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
2988
Abstract/Metrics
1753
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
3805
Abstract/Metrics
1597
PDF(787KB)
Photocatalytic Reduction of CO
2
into CH
4
Using SrB
2
O
4
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
3147
Abstract/Metrics
2122
PDF(1298KB)
Preparation and Photocatalytic Activity of Rutile TiO
2
-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
4511
Abstract/Metrics
2723
PDF(1414KB)
Controllable Synthesis and Photocatalytic Activity of Bi
4
Ti
3
O
12
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
3107
Abstract/Metrics
1630
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
2889
Abstract/Metrics
1113
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
3458
Abstract/Metrics
1722
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
3548
Abstract/Metrics
1578
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
3827
Abstract/Metrics
1878
PDF(2105KB)