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Acta Phys. -Chim. Sin.
Acta Phys. -Chim. Sin.
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中文
Current Issue
2011 Vol. 27,No. 01
Published: 31 December 2010
Current column
Table of Contents
INVITED REVIEW
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
PHYSICAL CHEMISTRY OF MATERIALS
Table of Contents
Cover and Table of Contents for Vol.27 No. 1
2011, 27 (01): 0.
1986
Abstract/Metrics
2584
PDF(35460KB)
INVITED REVIEW
Development and Application of First-Principles Electronic Structure Approach for Molecules in Solution Based on Fully Polarizable Continuum Model
ZHAN Chang-Guo
This is a brief review of some recent progress in the development and application of firstprinciples electronic structur...
2011, 27 (01): 1-10.
DOI: 10.3866/PKU.WHXB20110101
4837
Abstract/Metrics
2314
PDF(1169KB)
THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
Free Energy Perturbation of Enthalpy-Entropy Compensation for the Micellization of Alkyl Aryl Sulfonates
LIU Guo-Yu, GU Da-Ming, LIU Hai-Yan, DING Wei, LI Zhong, CHENG Jie-Cheng
We used the free energy perturbation (FEP) method to calculate the solvation free energy according to the mass action mo...
2011, 27 (01): 11-16.
DOI: 10.3866/PKU.WHXB20110122
5399
Abstract/Metrics
2372
PDF(700KB)
Resonance Raman Spectroscopy of the Excited State Structural Dynamics of 6-
N
,
N
-Dimethyladenine
LIU Chong, DU Rui, ZHAO Yan-Ying, WANG Hui-Gang, ZHENG Xu-Ming
The A- and B-band electronic excitations and the excited state structural dynamics of 6-N,N-dimethyladenine (DMA) were s...
2011, 27 (01): 17-24.
DOI: 10.3866/PKU.WHXB20110132
4896
Abstract/Metrics
1968
PDF(772KB)
Structure and Photochromic Properties of a Histidine Salt of 12-Silicotungstate Supramolecular Compound
SUN De-Hui, ZHANG Ji-Lin, SUN De-Xin
We synthesized a novel histidine salt of 12-silicotungstate supramolecular compound ((HisH2)2SiW12O40·6H2O) by a ...
2011, 27 (01): 25-31.
DOI: 10.3866/PKU.WHXB20110123
4683
Abstract/Metrics
2272
PDF(6253KB)
THEORETICAL AND COMPUTATIONAL CHEMISTRY
Stability and Electronic Spectra of Chlorin e6 Lysine Amides
WAN Jing-Bai, LIU Shu-Zhen, PAN Shu-Ying, XU Xuan, LI Xu, YE Bing
The geometric configurations of chlorin e6 and six designed e6 lysine amides were optimized using density functional the...
2011, 27 (01): 32-38.
DOI: 10.3866/PKU.WHXB20110127
6664
Abstract/Metrics
2396
PDF(4595KB)
Geometries, Electronic and Magnetic Properties of TbSi
n
(
n
=2-13) Clusters
BAI Yan-Zhi, ZHAO Gao-Feng, SHEN Xue-Feng, SUN Jian-Min, WANG Yuan-Xu
The geometries, stability, and electronic and magnetic properties of TbSin (n=2-13) clusters were systematically investi...
2011, 27 (01): 39-46.
DOI: 10.3866/PKU.WHXB20110114
5948
Abstract/Metrics
2152
PDF(715KB)
Electronic Structures and Optical Properties of Ilmenite-Type Hexagonal ZnTiO
3
ZHANG Xiao-Chao, FAN Cai-Mei, LIANG Zhen-Hai, HAN Pei-De
The electronic structures of ilmenite (IL)-type hexagonal ZnTiO3 were investigated using the generalized gradient approx...
2011, 27 (01): 47-51.
DOI: 10.3866/PKU.WHXB20110102
5965
Abstract/Metrics
2821
PDF(672KB)
Increase in the Hydrothermal Stability of the La-Modified ZSM-5 Zeolite
LI Yan-Feng, ZHU Ji-Qin, LIU Hui, WANG Peng, TIAN Hui-Ping
We carried out a theoretical investigation into the mechanism of steam dealumination of the ZSM-5 zeolite and into the m...
2011, 27 (01): 52-58.
DOI: 10.3866/PKU.WHXB20110130
7317
Abstract/Metrics
2210
PDF(709KB)
Molecular Dynamics Modeling of Uranyl Ion Adsorption onto the Basal Surfaces of Kaolinite
LIU Xiao-Yu, LI Chun, TIAN Wen-Yu, CHEN Tao, WANG Lu-Hua, ZHENG Zhong, ZHU Jian-Bo, SUN Mao, LIU Chun-Li
We performed a molecular dynamics simulation to investigate the adsorption of uranyl ions onto the basal surfaces of kao...
2011, 27 (01): 59-64.
DOI: 10.3866/PKU.WHXB20110107
6158
Abstract/Metrics
2060
PDF(688KB)
Dissipative Particle Dynamics Simulation of Interface Tension in the Ternary Triton X-100/Toluene/H
2
O System
JING Bo, ZHANG Jian, Lü Xin, ZHU Yue-Jun, ZHANG Feng-Jiu, JIANG Wei, TAN Ye-Bang
The assembly behavior of the nonionic surfactant Triton X-100 at the water/oil interface was studied at the mesoscopic l...
2011, 27 (01): 65-70.
DOI: 10.3866/PKU.WHXB20110106
5920
Abstract/Metrics
2415
PDF(824KB)
Design of Self-Emulsifying System Based on QSAR
TAO Wan-Jun, LI Chen-Wen, YIN Zong-Ning
Quantitative structure-activity relationships (QSARs) were used to design self-emulsifying delivery system. Ab initio ca...
2011, 27 (01): 71-77.
DOI: 10.3866/PKU.WHXB20101222
4796
Abstract/Metrics
1765
PDF(740KB)
ELECTROCHEMISTRY AND NEW ENERGY
Cathodic and Thermal Stabilities of the P(VdF-HFP)-Based Ionic Liquid Composite Polymer Electrolyte
CUI Wen-Yu, AN Mao-Zhong, YANG Pei-Xia, ZHANG Jin-Qiu
We report on a composite polymer electrolyte containing the ionic liquid 1-ethyl-3- methylimidazolium hexafluorophosphat...
2011, 27 (01): 78-84.
DOI: 10.3866/PKU.WHXB20110112
5748
Abstract/Metrics
3391
PDF(5829KB)
Pulse-Microwave Assisted Chemical Reduction Synthesis of Pt/C Catalyst and Its Electrocatalytic Oxygen Reduction Activity
WANG Xi-Zhao, ZHENG Jun-Sheng, FU Rong, MA Jian-Xin
We prepared a Pt/C catalyst for use in proton exchange membrane fuel cells (PEMFCs) by pulse-microwave assisted chemical...
2011, 27 (01): 85-90.
DOI: 10.3866/PKU.WHXB20110111
5224
Abstract/Metrics
2122
PDF(437KB)
N-Doped Amorphous Carbon Supported Pd Catalysts for Methanol Electrocatalytic Oxidation
ZHAO Yan-Chun, ZHAN Lu, TIAN Jian-Niao, NIE Su-Lian, NING Zhen
We prepared a new kind of N-doped amorphous carbon (CxN) by the calcination of poly-o-toluidine (POT) at 800 °C. The...
2011, 27 (01): 91-96.
DOI: 10.3866/PKU.WHXB20110128
4934
Abstract/Metrics
2230
PDF(737KB)
Characterization of TiS
2
as an Anode Material for Lithium Ion Batteries
CHEN Shi-Yu, WANG Zhao-Xiang, FANG Xiang-Peng, ZHAO Hai-Lei, LIU Xiao-Jiang, CHEN Li-Quan
Hexagonal TiS2 was synthesized as a high-capacity anode material for lithium ion batteries.X-ray diffraction (XRD) and s...
2011, 27 (01): 97-102.
DOI: 10.3866/PKU.WHXB20110134
5505
Abstract/Metrics
2778
PDF(878KB)
Effect of Heat Treatment on the Structure and Properties of La
4
MgNi
19
Hydrogen Storage Electrode Alloys
DENG An-Qiang, FAN Jing-Bo, QIAN Ke-Nong, LUO Yong-Chun
La4MgNi19 alloys were prepared by induction melting under different heat treatment conditions. Phase structures and elec...
2011, 27 (01): 103-107.
DOI: 10.3866/PKU.WHXB20110133
5578
Abstract/Metrics
1447
PDF(728KB)
Preparation of a (3-Mercaptopropyl)triethoxylsilane Film on Copper and Its Corrosion Protective Performance
LU Xue-Bin, GUO Zhao-Hui, HUANG Rong, CHEN Ming-An
(3-Mercaptopropyl)triethoxysilane (MPTES) was hydrolyzed in acid or basic ethanol-water solution. Fourier transform infr...
2011, 27 (01): 108-112.
DOI: 10.3866/PKU.WHXB20110121
6405
Abstract/Metrics
2607
PDF(7066KB)
Chemical Oxidative Polymerization of Polypyrrole and Its Corrosion Resistance on the AZ31 Magnesium Alloy
HUANG Rong, CHEN Ming-An, LU Xue-Bin
Polypyrrole (PPy) was chemically synthesized from pyrrole using sodium p-toluenesulfonate as a doping agent and ferric c...
2011, 27 (01): 113-119.
DOI: 10.3866/PKU.WHXB20110113
5454
Abstract/Metrics
2112
PDF(1063KB)
Inhibition Performance of an Imidazoline Derivative as a Gas-Liquid Two-Phase Inhibitor for Q235 Steel against CO
2
Corrosion
WANG Bin, DU Min, ZHANG Jing
We investigated the inhibition performance of a new imidazoline derivative inhibitor, TAI, which can be used as a gas-li...
2011, 27 (01): 120-126.
DOI: 10.3866/PKU.WHXB20110117
4477
Abstract/Metrics
1730
PDF(534KB)
Localized Corrosion Inhibition of Carbon Steel in Carbonated Concrete Pore Solutions Using Wire Beam Electrodes
DONG Ze-Hua, SHI Wei, GUO Xing-Peng
The initiation, growth, and temporal and spatial distribution of localized corrosion of Q345B carbon steel in carbonated...
2011, 27 (01): 127-134.
DOI: 10.3866/PKU.WHXB20110110
4873
Abstract/Metrics
1864
PDF(1028KB)
Preparation and Visible Light Photoelectrochemical Response of TiO
2
-MoO
3
Composite Nanotube Thin Films
LUO Ying, CUI Xiao-Li, XIE Jing-Ying
TiO2-MoO3 composite nanotube thin films were obtained by the thermal treatment of titanium dioxide nanotube thin films i...
2011, 27 (01): 135-142.
DOI: 10.3866/PKU.WHXB20110103
5233
Abstract/Metrics
2830
PDF(876KB)
Copper Electrodeposition from Non-Cyanide Alkaline Baths Containing Methylene Diphosphonic Acid as a Complexing Agent
ZHENG Jing-Wu, LU Guo-Ying, QIAO Liang, JIANG Li-Qiang, JIANG Mei-Yan
A cyanide-free alkaline copper deposition bath was developed using methylene diphosphonic acid (MDPA, H4L) as a complexi...
2011, 27 (01): 143-148.
DOI: 10.3866/PKU.WHXB20110118
4805
Abstract/Metrics
1724
PDF(650KB)
Effect of the Ionic Liquid Additive-[BMIM]HSO
4
on the Kinetics of Oxygen Evolution during Zinc Electrowinning
ZHANG Qi-Bo, HUA Yi-Xin
The effect of the ionic liquid additive 1-butyl-3-methylimidazolium hydrogen sulfate ([BMIM] HSO4) on the kinetics of ox...
2011, 27 (01): 149-155.
DOI: 10.3866/PKU.WHXB20110126
5770
Abstract/Metrics
2220
PDF(677KB)
SOFT MATTER
Interaction between the Gemini Surfactant (12-6-12) and DNA
WANG Wan-Xia, HE Yun-Fei, SHANG Ya-Zhuo, LIU Hong-Lai
Interactions between DNA and the cationic gemini surfactant hexamethylene-1,3-bis(dodecydimethylammonium bromide) (12-6-...
2011, 27 (01): 156-162.
DOI: 10.3866/PKU.WHXB20110120
5530
Abstract/Metrics
2797
PDF(2763KB)
CATALYSIS AND SURFACE SCIENCE
Effect of Alkyl Chain Length on the Structure of Viologen Adsorbed on a Cu(100) Electrode
JIANG Min, ZHANG Hong-Yu, ZHAO Xue-Bo
The redox behavior and the potential dependent adsorption structure of alkylated viologen on a Cu(100) electrode were in...
2011, 27 (01): 163-168.
DOI: 10.3866/PKU.WHXB20101219
5075
Abstract/Metrics
2053
PDF(457KB)
Au/SnO
2
and M-Au (M=Pt, Pd)/SnO
2
Bimetallic Catalysts for the Low-Temperature Catalytic Oxidation of CO
YE Qing, ZHAO Jian-Sheng, LI Dong-Hui, ZHAO Jun, CHENG Shui-Yuan, KANG Tian-Fang
Au/SnO2 catalysts were prepared by deposition-precipitation (DP), co-precipitation (CP) and typical wet impregnation met...
2011, 27 (01): 169-176.
DOI: 10.3866/PKU.WHXB20110108
5142
Abstract/Metrics
2725
PDF(838KB)
Synthesis of Highly Efficient WO
3
-Doped MCF Catalyst and Its Application in the Selective Oxidation of Cyclopentene to Glutaraldehyde
YANG Xin-Li, YIN An-Yuan, DAI Wei-Lin, FAN Kang-Nian
We synthesized WO3 doped mesocellular silica foam (WO3-doped MCF) catalysts with a high tungsten oxide content of 20% (w...
2011, 27 (01): 177-185.
DOI: 10.3866/PKU.WHXB20110105
4466
Abstract/Metrics
1818
PDF(733KB)
Surface Complexation Reactions in a Mixed
α
-Fe
2
O
3
,
γ
-Al
2
O
3
and SiO
2
Suspension
LIU Jia, ZHANG Wei-Min, HUANG Pei-Pei, FAN Jia-Ni, SUN Ren-Gui, SUN Zhong-Xi
We systematically studied the surface acid-base properites and complexation behavior of heavy metal ions in aqueous susp...
2011, 27 (01): 186-192.
DOI: 10.3866/PKU.WHXB20110115
5150
Abstract/Metrics
2494
PDF(724KB)
Controlled Growth of Self-Assembled ZnO Thin Films and Characterization of Their Photocatalytic Properties
XIE Juan, WANG Hu, DUAN Ming
Self-assembled ZnO thin films with controlled sizes were successfully prepared by varying the processing parameters. The...
2011, 27 (01): 193-198.
DOI: 10.3866/PKU.WHXB20110124
5919
Abstract/Metrics
2437
PDF(711KB)
PHOTOCHEMISTRY AND RADIATION CHEMISTRY
Effects of Solvents on the Spectral Properties of Gallium Corrole
PENG Kai-Mei, SHAO Wen-Li, WANG Hua-Hua, YING Xiao, WANG Hui, JI Liang-Nian, LIU Hai-Yang
A series of peripherally substituted free base corroles (1, 2, 3, 4) and their gallium complexes 1-Ga(Py), 2-Ga(Py), 3-G...
2011, 27 (01): 199-206.
DOI: 10.3866/PKU.WHXB20110129
5802
Abstract/Metrics
2060
PDF(3272KB)
BIOPHYSICAL CHEMISTRY
Molecular Dynamics Simulations on the Role of Structural Mg
2+
Ions in Phosphoryl Transfer Catalyzed by GSK-3
β
SUN Hao, JIANG Yong-Jun, YU Qing-Sen, GAO Hui
Glycogen synthase kinase-3β(GSK-3β) is a kind of serine/threonine protein kinase. It regulates the synthesis o...
2011, 27 (01): 207-212.
DOI: 10.3866/PKU.WHXB20110116
5646
Abstract/Metrics
2136
PDF(888KB)
Molecular Dynamics Simulations of
α
-Tocopherol in Model Biomembranes
QIN Shan-Shan, YU Zhi-Wu
Molecular dynamics simulations of α-tocopherol in a number of saturated phospholipid bilayers were performed at 28...
2011, 27 (01): 213-227.
DOI: 10.3866/PKU.WHXB20110109
4999
Abstract/Metrics
Supporting Info
1881
PDF(2139KB)
PHYSICAL CHEMISTRY OF MATERIALS
Behavior of Carbon Nanotube Membranes as Channels of Salt and Water in Forward Osmosis Process
JIA Yu-Xiang, LI Yan, HU Yang-Dong
We investigated the influence of carbon nanotube (CNT) size using CNTs including CNT(6,6), CNT(7,7), CNT(8,8), CNT(9,9),...
2011, 27 (01): 228-232.
DOI: 10.3866/PKU.WHXB20110104
5237
Abstract/Metrics
2063
PDF(643KB)
Preparation of Aminopyridine Grafted Carbon Nanotube and Its Interaction with Horseradish Peroxidase
HAO Ping, GAO Yun-Yan, OU Zhi-Ze, LI Yi, WANG Zhong-Li, WANG Xue-Song
Carboxylic-functionalized multiwalled carbon nanotube (MWCNT-COOH) is obtained by oxidation with potassium bichromate an...
2011, 27 (01): 233-240.
DOI: 10.3866/PKU.WHXB20110125
5741
Abstract/Metrics
2212
PDF(782KB)
High Performance NaA Zeolite Membrane for Hydrogen Separation Synthesized on an Organic-Functionalized
α
-Al
2
O
3
Ceramic Hollow Fiber Surface
CHEN Hua-Rong, CHANG Ran-Ran, LI Li, YUAN Wen-Hui
Positively charged organic-functionalized α-Al2O3 ceramic hollow fiber was obtained by dip-coating the substrate w...
2011, 27 (01): 241-247.
DOI: 10.3866/PKU.WHXB20110119
4950
Abstract/Metrics
2395
PDF(911KB)
Synthesis and Infrared Emissivity of Ordered Mesoporous C-Al
2
O
3
-TiO
2
Nanocomposites with a Dual Pore System
LI Guo-Xian, WANG Tao, HE Jian-Ping, ZHOU Jian-Hua, XUE Hai-Rong, MAYi-Ou, HU Yuan-Yuan
C-Al2O3-TiO2 nanocomposites with a dual pore system were synthesized via the sol-gel tri-constituent co-assembly process...
2011, 27 (01): 248-254.
DOI: 10.3866/PKU.WHXB20110131
5139
Abstract/Metrics
2337
PDF(859KB)
Interaction between CdSeS Quantum Dots and Gold Nanoparticles in Solution
HAN Rong-Cheng1 YU Min1 SHA Yin-Lin
We studied the interaction between CdSeS quantum dots (QDs) and gold nanoparticles (AuNPs) in solution. We found that th...
2011, 27 (01): 255-261.
DOI: 10.3866/PKU.WHXB20110135
5828
Abstract/Metrics
2440
PDF(2364KB)
Phase Transformation of Pyrocarbon in Molten Sodium Metal
XU Zi-Jie, JI Tao, WANG Wei-Yan, XIA Bing-Zhong, MA Chao, GAN Li-Hua
Amethod to graphitize amorphous carbon was carried out by annealing pyrocarbon from cracked phenolic resin in molten sod...
2011, 27 (01): 262-266.
DOI: 10.3866/PKU.WHXB20101227
4827
Abstract/Metrics
2690
PDF(1846KB)