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Acta Phys. -Chim. Sin.
Acta Phys. -Chim. Sin.
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中文
Current Issue
2014 Vol. 30, No. 2
Published online: 2014-01-23
Current column
Table of Contents
COMMUNICATION
THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
THEORETICAL AND COMPUTATIONAL CHEMISTRY
ELECTROCHEMISTRY AND NEW ENERGY
SOFT MATTER
CATALYSIS AND SURFACE SCIENCE
BIOPHYSICAL CHEMISTRY
PHYSICAL CHEMISTRY OF MATERIALS
BIOGRAPHY
Table of Contents
Cover and Table of Contents for Vol.30 No. 2
2014, 30 (2): 0.
926
Abstract/Metrics
1597
PDF(8178KB)
COMMUNICATION
Contribution of Chemical Bonding to the Force in Atomic Force Microscopy
LI Na, CHEN Xi, XUE Qi-Kun
Non-contact atomic force microscope (NC-AFM) has become a powerful tool. It can provide the atomic structure and chemica...
2014, 30 (2): 205-209.
DOI: 10.3866/PKU.WHXB201312131
3550
Abstract/Metrics
1747
PDF(1646KB)
THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY
Skeletal and Reduced Mechanisms of
n
-Decane Simplified with Eigenvalue Analysis
ZHONG Bei-Jing, YAO Tong, WEN Fei
Based on the eigenvalue analysis reduction method, a detailed mechanism of n-decane with 118 species and 527 reactions w...
2014, 30 (2): 210-216.
DOI: 10.3866/PKU.WHXB201312103
3736
Abstract/Metrics
Supporting Info
1862
PDF(1294KB)
Chemical Kinetic Model Development of Biodiesel Surrogate Fuel and Reaction Path Analysis
PEI Yi-Qiang, ZHENG Zhao-Lei, ZHANG Bo
In the present study, methyl decanoate (C11H22O2) and n-heptane (nC7H16) were selected as a surrogate of biodiesel fuel....
2014, 30 (2): 217-226.
DOI: 10.3866/PKU.WHXB201312102
3599
Abstract/Metrics
Supporting Info
1693
PDF(2313KB)
Thermal and Mechanical Properties of Nd
3+
/Yb
3+
Co-Doped Titanate Glass with Upconversion Emissions
YU Hui-Mei, PAN Xiu-Hong, ZHANG Ming-Hui, LIU Yan, YU Jian-Ding
In the present work, Nd3+/Yb3+ co-doped TiO2-La2O3-ZrO2 (TLZ) glasses which were previously prepared by the aerodynamic ...
2014, 30 (2): 227-231.
DOI: 10.3866/PKU.WHXB201312161
2904
Abstract/Metrics
1297
PDF(756KB)
THEORETICAL AND COMPUTATIONAL CHEMISTRY
Reactive Molecular Dynamics Simulations of Carbon-Containing Clusters Formation during Pyrolysis of TNT
LIU Hai, DONG Xiao, HE Yuan-Hang
ReaxFF molecular dynamics simulations of trinitrotoluene (TNT) pyrolysis show that use of the ReaxFF/lg potential functi...
2014, 30 (2): 232-240.
DOI: 10.3866/PKU.WHXB201312101
3624
Abstract/Metrics
2145
PDF(1111KB)
Theoretical Investigation of Interaction of Benzene Molecule and Si
6
O
18
H
12
and Al
6
O
24
H
30
Cluster Models
WANG Xing, QIAN Ping, SONG Kai-Hui, ZHANG Chao, SONG Wei
Clay minerals are used to remove organics and to remediate soils and groundwater contaminated with petroleum hydrocarbon...
2014, 30 (2): 241-250.
DOI: 10.3866/PKU.WHXB201312042
3638
Abstract/Metrics
1352
PDF(2318KB)
CH
4
, CO
2
and H
2
OAdsorption on Nonmetallic Atom-Decorated Graphene Surfaces
LIU Xiao-Qiang, TIAN Zhi-Yue, CHU Wei, XUE Ying
As an unconventional gas, coalbed methane (CBM) is a desirable alternative energy source to conventional fossil fuels su...
2014, 30 (2): 251-256.
DOI: 10.3866/PKU.WHXB201312243
4088
Abstract/Metrics
Supporting Info
2283
PDF(2602KB)
Aqueous Solution Effects on the Proton-Transfer Processes of GC and AT Base Pairs
WU Ying-Xi, WANG Hong-Yan, LIN Yue-Xia
The effects of the first hydration shell and the bulk solvation effects on the proton-transfer processes of guanine-cyto...
2014, 30 (2): 257-264.
DOI: 10.3866/PKU.WHXB201312031
3448
Abstract/Metrics
1055
PDF(822KB)
Axial Coordination Behavior of Corrole Mn
Ⅲ
and Mn
V
O Complexes with N-Based Ligands
GONG Li-Zhen, XU Zhi-Guang, XU Xuan, HE Jing, WANG Qi, LIU Hai-Yang
The axial coordination behavior of the 5,10,15-tris(pentafluorophenyl)corrole manganese [(TPFC)MnⅢ] and 5,10,15-tris(pen...
2014, 30 (2): 265-272.
DOI: 10.3866/PKU.WHXB201312181
3685
Abstract/Metrics
Supporting Info
1500
PDF(2505KB)
Theoretical Investigations of Tetrathiafulvalene Derivative as Electron Donor in Organic Dye for Dye-Sensitized Solar Cells
CHEN Xi-Ming, JIA Chun-Yang, WAN Zhong-Quan, YAO Xiao-Jun
To investigate the effect of a tetrathiafulvalene (TTF) unit on the photovoltaic properties of the corresponding dye sen...
2014, 30 (2): 273-280.
DOI: 10.3866/PKU.WHXB201311262
3488
Abstract/Metrics
1415
PDF(891KB)
Electronic Structures and Optical Properties of Poly(vinylidene fluoride) Crystals
CHENG He-Ping, CHEN Guang-Hua, QIN Rui, DAN Jia-Kun, HUANG Zhi-Meng, PENG Hui, CHEN Tu-Nan, LEI Jiang-Bo
The electronic structures and optical properties of the nine poly(vinyldene fluoride) (PVDF) crystalline forms are calcu...
2014, 30 (2): 281-288.
DOI: 10.3866/PKU.WHXB201312171
4496
Abstract/Metrics
1715
PDF(1524KB)
Effects of the Alloying Elements Ti, Cr, Al and B on the Mechanical Properties and Electronic Structure of
α
-Nb
5
Si
3
ZOU Ai-Hua, XU Jiang, HUANG Hao-Jie
The structural stability and mechanical properties of α-Nb5Si3 alloyed with Ti, Cr, Al and B were investigated usi...
2014, 30 (2): 289-296.
DOI: 10.3866/PKU.WHXB201312191
3269
Abstract/Metrics
1574
PDF(1052KB)
ELECTROCHEMISTRY AND NEW ENERGY
Influence of Graphene with Different Oxidation Degrees on Nickel Hydroxide Pseudocapacitor Characterization
HE Yuan-Yuan, ZHANG Jin-Jiang, ZHAO Jian-Wei
We designed a series of models of reduced graphene oxide sheets (rGNOs) with different oxidation degrees and then studie...
2014, 30 (2): 297-304.
DOI: 10.3866/PKU.WHXB201312233
3161
Abstract/Metrics
1623
PDF(1497KB)
Silicon Supported on Stable Si-O-C Skeleton in High-Performance Lithium-Ion Battery Anode Materials
WANG Jian-Tao, WANG Yao, HUANG Bin, YANG Juan-Yu, TAN Ao, LU Shi-Gang
A Si/SiOC/graphite composite structure with high efficiency and long-term cycling stability was synthesized using a cost...
2014, 30 (2): 305-310.
DOI: 10.3866/PKU.WHXB201312022
3921
Abstract/Metrics
Supporting Info
2056
PDF(3337KB)
Benzenethiolate-Based Solutions for Rechargeable Magnesium Battery Electrolytes
BIAN Pei-Wen, NULI Yan-Na, Zainapuguli, YANG Jun, WANG Jiu-Lin
The benzenethiolate-based solutions (RSMgCl)n-AlCl3/tetrahydrofuran (THF) (R=4-methylbenzene, 4-isopropylbenzene, 4-meth...
2014, 30 (2): 311-317.
DOI: 10.3866/PKU.WHXB201312201
3320
Abstract/Metrics
1431
PDF(575KB)
Electrocatalytic Activity of Fe-N/C-TsOH Catalyst for the Oxygen Reduction Reaction in Alkaline Media
XU Li, PAN Guo-Shun, LIANG Xiao-Lu, LUO Gui-Hai, ZOU Chun-Li, LUO Hai-Mei
Pyrolyzed carbon supported ferrum polypyrrole (Fe-N/C) catalysts were synthesized with and without the dopant p-toluenes...
2014, 30 (2): 318-324.
DOI: 10.3866/PKU.WHXB201312121
3575
Abstract/Metrics
1573
PDF(906KB)
Preparation of AuPd and Au Microarrays on ITO and Characterization of Electrocatalytic Activity with SECM
SU Tong-Yu, XIAO Xiao-Jian, YE Meng-Wei, TIAN Xiao-Chun, LIN Jian-Hang, TANG Jing
Au and AuPd arrays were deposited onto an indium tin oxide (ITO) surface by the electrochemical wet stamping method. Aga...
2014, 30 (2): 325-330.
DOI: 10.3866/PKU.WHXB201312242
3248
Abstract/Metrics
1594
PDF(1680KB)
Preparation of NiO-YSZ-Graphite Aqueous Slurry and Its Application in Fabricating Solid Oxide Fuel Cells by Slip-Casting
LIU Dan-Dan, XIE Yong-Min, LIU Jiang, WANG Jin-Xia
Cermet of Ni-YSZ (yttrium-stabilized zirconia) is commonly used as the anode material of solid oxide fuel cells (SOFCs) ...
2014, 30 (2): 331-337.
DOI: 10.3866/PKU.WHXB201312241
3212
Abstract/Metrics
1727
PDF(1383KB)
SOFT MATTER
Preparation and Properties of Nanoencapsulated Phase Change Materials Containing Polyaniline
NAN Guang-Hua, WANG Jian-Ping, WANG Yan, WANG He, LI Wei, ZHANG Xing-Xiang
Nanocapsules containing polyaniline homodispersed in n-octadecane (n-Oct) were synthesized by free radical emulsion poly...
2014, 30 (2): 338-344.
DOI: 10.3866/PKU.WHXB201312231
3476
Abstract/Metrics
1706
PDF(1131KB)
Negatively Charged Lipopolyplex for Gene Delivery Based on Low-Molecular-Weight Polyethylenimine and Oleic Acid
YANG Yang, GUO Xia
The development of synthetic vectors based on low-molecular-weight polyethylenimine (PEI) and the construction of negati...
2014, 30 (2): 345-350.
DOI: 10.3866/PKU.WHXB201311282
2849
Abstract/Metrics
Supporting Info
1514
PDF(1342KB)
CATALYSIS AND SURFACE SCIENCE
Effect of Ce Promoter on Catalytic Performance of V/SiO
2
in Oxidative Dehydrogenation of Ethylbenzene with Carbon Dioxide
ZHANG Hai-Xin, CHEN Shu-Wei, CUI Xing-Yu, PAN Da-Hai, QIN Zhang-Feng, WANG Jian-Guo
The effect of a Ce promoter on the catalytic properties of V/SiO2 was investigated for the oxidative dehydrogenation of ...
2014, 30 (2): 351-358.
DOI: 10.3866/PKU.WHXB201312021
3863
Abstract/Metrics
1362
PDF(539KB)
Two-Dimensional Continuous Online
In situ
ATR-FTIR Spectroscopic Investigation of Adsorption of Butyl Xanthate on CuO Surfaces
SHEN Qi, FAN Ying-Ju, YIN Long, SUN Zhong-Xi
In this study, a continuous online in situ attenuated total reflection Fourier- transform infrared (ATR-FTIR) spectrosco...
2014, 30 (2): 359-364.
DOI: 10.3866/PKU.WHXB201312041
3410
Abstract/Metrics
1305
PDF(604KB)
Determination of Apparent Drug Permeability Coefficients through Chitosan-Sodium Cellulose Sulfate Polyelectrolyte Complex Films
ZHU Li-Ying, YAN Xiao-Qin, ZHANG Hong-Man, LIN Dong-Qiang, YAO Shan-Jing, JIANG Ling
The permeability coefficient is a fundamental parameter for devices exploiting the controlled drugrelease behavior of fi...
2014, 30 (2): 365-370.
DOI: 10.3866/PKU.WHXB201312091
3077
Abstract/Metrics
1138
PDF(683KB)
BIOPHYSICAL CHEMISTRY
Homology Modeling, Molecular Docking, and 3D-QSAR of Indirubin Analogues as CDK1 Inhibitors
ZHANG Qing-Qing, YAO Qi-Zheng, ZHANG Sheng-Ping, BI Le-Ming, ZHOU Zhi-Guang, ZHANG Ji
The abnormal expression of cyclin-dependent kinase 1 (CDK1) leads to stagnation of the G2 phase and a variety of tumors....
2014, 30 (2): 371-381.
DOI: 10.3866/PKU.WHXB201312192
3758
Abstract/Metrics
1825
PDF(1751KB)
PHYSICAL CHEMISTRY OF MATERIALS
Morphology-Controlled Synthesis of Co
3
O
4
Nanocubes and Their Catalytic Performance in CO Oxidation
LÜ Yong-Ge, LI Yong, TA Na, SHEN Wen-Jie
Co3O4 nanocubes that were exclusively terminated with {100} facets of edge size 10 nm were solvothermally fabricated in ...
2014, 30 (2): 382-388.
DOI: 10.3866/PKU.WHXB201312032
3710
Abstract/Metrics
2528
PDF(1286KB)