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Acta Phys. -Chim. Sin.
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中文
Current Issue
2010 Vol. 26,No. 01
Published: 29 December 2009
Current column
Table of Contents
THERMODYNAMICS,THERMOCHEMISTRY AND SOLUTION CHEMISTRY
CHEMICAL KINETICS AND MOLECULE DYNAMICS
ELECTROCHEMISTRY
COLLOID AND INTERFACE CHEMISTRY
CATALYSIS AND SURFACE STRUCTURE
PHOTOCHEMISTRY AND SPECTROSCOPY
QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY
BIOPHYSICAL CHEMISTRY
PHYSICAL CHEMISTRY OF MATERIALS
Table of Contents
Table of Contents for Vol.26 No. 01
2010, 26 (01): 0.
1851
Abstract/Metrics
1907
PDF(3633KB)
THERMODYNAMICS,THERMOCHEMISTRY AND SOLUTION CHEMISTRY
Phase Conversion between Anhydrous and Hydrated Ciprofloxacin
LI Xian-Wen, ZHOU He, XU Yan, HU Yi-Qiao
The hydration state of a compound depends on the activity of water (aH2O) in its crystallizing medium. This study utiliz...
2010, 26 (01): 1-6.
DOI: 10.3866/PKU.WHXB20100143
6451
Abstract/Metrics
2740
PDF(230KB)
Calorimetric Analysis on Enthalpy Relaxation in Xylitol Glass
GAO Cai, YANG Suo, LIU Xiang-Nong, WANG Tie-Jun, JIANG Bin
To investigate the enthalpy relaxation behavior of xylitol glass and the influence of carbon chain length on the glass t...
2010, 26 (01): 7-12.
DOI: 10.3866/PKU.WHXB20100120
5891
Abstract/Metrics
2201
PDF(267KB)
Elastic and Thermodynamic Properties of Zinc-Blende ZnTe under High Temperature and Pressure
LV Ran, GAO Tao, LI Xi-Bo, LUO Jiang-Shan, TANG Yong-Jian
First-principles theoretical study of the elastic and thermodynamic properties of ZnTe in zinc-blende (ZB) structure at ...
2010, 26 (01): 13-17.
DOI: 10.3866/PKU.WHXB20100106
5810
Abstract/Metrics
2750
PDF(248KB)
CHEMICAL KINETICS AND MOLECULE DYNAMICS
Recombination Process between Myoglobin and NO Studied by Time-Resolved Raman Spectroscopy
LI Tao, LV Rong, YU An-Chi
Nanosecond transient Raman spectroscopy is a widely used technique to investigate ultrafast structural dynamics in molec...
2010, 26 (01): 18-22.
DOI: 10.3866/PKU.WHXB20100119
5482
Abstract/Metrics
1978
PDF(228KB)
Comparative Study of Dimethyl Ether and Ethanol Premixed Laminar Flames at Low Pressure
GAO Jian, ZHAO Dai-Qing, WANG Xiao-Han, JIANG Li-Qiao, YANG Hao-Lin, YUAN Tao, YANG Jiu-Zhong
Low pressure premixed laminar dimethyl ether (DME)/oxygen/argon and ethanol/oxygen/argon flames (equivalence ratio: 1.0)...
2010, 26 (01): 23-28.
DOI: 10.3866/PKU.WHXB20091216
5636
Abstract/Metrics
1930
PDF(961KB)
ELECTROCHEMISTRY
Catalytic Behavior of NiCo
2
O
4
for H
2
O
2
Electroreduction in Alkaline Medium
GAO Yin-Yi, CAO Dian-Xue, WANG Gui-Ling, YIN Cui-Lei
NiCo2O4 nanoparticles were synthesized using a sol-gel method. Their structures and morphologies were characterized usin...
2010, 26 (01): 29-33.
DOI: 10.3866/PKU.WHXB20100102
5687
Abstract/Metrics
2571
PDF(968KB)
Dithioamide Derivative as an Efficient Inhibitor for Mild Steel in Hydrochloric Acid
DENG Jun-Ying, JIANG Xiao-Hui, LI Wei-Hua, ZHAO Xia, YU Liang-Min, HOU Bao-Rong
Dithio-N,N'-dimethoxypropyldipropionamide (DPDA) was investigated as a corrosion inhibitor for mild steel in 1 mol&middo...
2010, 26 (01): 34-38.
DOI: 10.3866/PKU.WHXB20100134
5969
Abstract/Metrics
2093
PDF(852KB)
Scaling and Corrosion of 304 Stainless Steel and Galvanized Steel Pipes in a Simulated Geothermal Water Environment
ZHU Li-Qun, WU Kun-Hu, LI Wei-Ping, LIU Hui-Cong
Steel pipe corrosion and scaling is a universal problem during the exploitation and use of geothermal resources. Scannin...
2010, 26 (01): 39-46.
DOI: 10.3866/PKU.WHXB20100142
5721
Abstract/Metrics
1895
PDF(2600KB)
Electrochemical Performance of 1,4,5,8-Tetrahydroxy-9,10-anthraquinone as Cathode Material in Lithium Batteries
WANG Wei-Kun, ZHANG Yong-Yong, WANG An-Bang, YU Zhong-Bao, HAN Min-Fang, YANG Yu-Sheng
We investigated the use of a novel organic compound, 1,4,5,8-tetrahydroxy-9,10-anthraquinone (THAQ), and its oxidized pr...
2010, 26 (01): 47-50.
DOI: 10.3866/PKU.WHXB20100105
7699
Abstract/Metrics
2839
PDF(216KB)
Electrochemical Performance of LiNi
0.5
Mn
0.5
O
2
as Cathode Material for Lithium-Ion Batteries Prepared by Oxalate Co-Precipitation Method
LU Hua-Quan, WU Feng, SU Yue-Feng, LI Ning, CHEN Shi, BAO Li-Ying
The oxalate co-precipitation method was used to synthesize LiNi0.5Mn0.5O2. The effects of pH on the structure, morpholog...
2010, 26 (01): 51-56.
DOI: 10.3866/PKU.WHXB20100112
6360
Abstract/Metrics
2735
PDF(1772KB)
COLLOID AND INTERFACE CHEMISTRY
Dissipative Particle Dynamics Simulations on the Structure of Heavy Oil Aggregates
ZHANG Sheng-Fei, SUN Li-Li, XU Jun-Bo, ZHOU Han, WEN Hao
Heavy oil is an extremely complex colloidal system where asphaltenes, as the core of micelles, are dispersed in the cont...
2010, 26 (01): 57-65.
DOI: 10.3866/PKU.WHXB20100126
5215
Abstract/Metrics
2602
PDF(4136KB)
Properties of Epigallocatechin-3-Gallate in Tween 80 Micelle
LIU Tian-Qing, GAO Xiao-Gang
Epigallocatechin-3-gallate (EGCG) was successfully extracted from Huangshan green tea using an ion-precipitation and ext...
2010, 26 (01): 66-72.
DOI: 10.3866/PKU.WHXB20100137
4738
Abstract/Metrics
1845
PDF(692KB)
Surface Activity of a Mixed Aqueous Solution of Poly(6-dodecyl-2-(acrylamidomethoxy)-1,3,6,2-dioxaza borocane) and Sodium Dodecylbenzene Sulfonate
WANG Hai-Ying, CHAI Li-Yuan, LV Chun-Xu
Poly(6-dodecyl-2-(acrylamidomethoxy)-1,3,6,2-dioxaza borocane) (PADB) is a novel amphiphilic polyborate. The surface act...
2010, 26 (01): 73-78.
DOI: 10.3866/PKU.WHXB20100104
5779
Abstract/Metrics
2162
PDF(384KB)
CATALYSIS AND SURFACE STRUCTURE
Influence of Sol-Gel and Dip-Hydrothermal Preparation Methods on Structure and Performance of TiO
2
/AC Photocatalysts
XU Xin, WANG Xiao-Jing, HU Zhong-Hua, LIU Ya-Fei, WANG Chen-Chen, ZHAO Guo-Hua
TiO2 catalysts deposited on activated carbon (TiO2/AC) were prepared by sol-gel and dip-hydrothermal methods to investig...
2010, 26 (01): 79-86.
DOI: 10.3866/PKU.WHXB20100131
5436
Abstract/Metrics
3618
PDF(2186KB)
PHOTOCHEMISTRY AND SPECTROSCOPY
Photoionization and Photoexcitation Mechanisms of Salicylic Acid
ZHU Hui, WANG Mei, CHENG Ling-Li, ZHU Rong-Rong, SUN Xiao-Yu, YAO Si-De, WU Qing-Sheng, WANG Shi-Long
Salicylic acid (SA), the active ingredient of aspirin, is effective in various medical treatments such as cosmetology an...
2010, 26 (01): 87-93.
DOI: 10.3866/PKU.WHXB20091225
5656
Abstract/Metrics
2279
PDF(1713KB)
Absorption Spectrumand Dissociation Dynamics of the
C
1
∏
State of N
2
O
ZHEN Cheng, HU Ya-Hua, LIU Shi-Lin, ZHOU Xiao-Guo
The absorption spectrum of the N2O molecule in the wavelength range of 143.6-146.9 nm was measured under the jet-cooled ...
2010, 26 (01): 94-98.
DOI: 10.3866/PKU.WHXB20100135
4473
Abstract/Metrics
1807
PDF(348KB)
Design of Photo-Controlled Chemical Oscillators
AMEMIYA Takashi, WANG Jichang
This article reviewed recent progresses in the design of a new class of chemical oscillators and developed a generic mod...
2010, 26 (01): 99-109.
DOI: 10.3866/PKU.WHXB20100113
4079
Abstract/Metrics
1569
PDF(258KB)
QUANTUM CHEMISTRY AND COMPUTATION CHEMISTRY
Structural and Optical Properties of
meso
-Substituted Porphyrin Derivatives
REN Xue-Feng, REN Ai-Min, WANG Qin, FENG Ji-Kang
meso-substituted porphyrin derivatives show great potential for use as red light-emitting materials. We used density fun...
2010, 26 (01): 110-114.
DOI: 10.3866/PKU.WHXB20100103
5791
Abstract/Metrics
2401
PDF(1028KB)
Electronic Structures and Optical Properties of Indolocarbazole Isomers
WANG Hui-Ping, BAI Fu-Quan, ZHENG Qing-Chuan, ZHAO Zeng-Xia, ZHAO Xiao-Jie, ZHANG Hong-Xing
Density functional theory (DFT) and the configuration interaction with single excitations (CIS) method were used to opti...
2010, 26 (01): 115-119.
DOI: 10.3866/PKU.WHXB20100127
6306
Abstract/Metrics
2286
PDF(871KB)
DFT Study on the Nonlinear Optical Properties of Bisimidazole and Bistriazole Benzenes and Their Derivatives
LIU Hai-Bo, QIU Yong-Qing, SUN Shi-Ling, SUN Xiao-Na, SU Zhong-Min
The UB3LYP(B3LYP)/6-31+G** method of density functional theory (DFT) was employed to optimize the geometrical structures...
2010, 26 (01): 120-124.
DOI: 10.3866/PKU.WHXB20091220
4786
Abstract/Metrics
1779
PDF(446KB)
Optical Characteristics of Lignin with a Quinoid Structure
CHEN Xiao-Hua, FAN Yong-Ming, CAO Chun-Yu, HU Hong-Zhi
To explore the relationship between the structures and color of a quinoid lignin, quantum chemical calculations on fivem...
2010, 26 (01): 125-130.
DOI: 10.3866/PKU.WHXB20091219
4844
Abstract/Metrics
1853
PDF(1004KB)
Excited State Intramolecular Proton Transfer of a Chromophore Linked to Benzotriazole Derivatives
XU Xiao-Fang, GAO Fang, LI Hong-Ru, ZHANG Sheng-Tao
This paper presents ab initio and density functional theory (DFT) calculations on the excited state intramolecular proto...
2010, 26 (01): 131-140.
DOI: 10.3866/PKU.WHXB20100118
5565
Abstract/Metrics
2033
PDF(2145KB)
Intramolecular Proton Transfer Reaction and Solvent Effects in 2-(3-Mercapto-2-pyridyl)benzimidazole
PENG Hong-Liang, YU Xian-Yong, YI Ping-Gui, WANG Zhao-Xu, LI Xiao-Fang, WANG Tao, ZHOU Ji-Ming
2010, 26 (01): 141-148.
DOI: 10.3866/PKU.WHXB20100130
5253
Abstract/Metrics
1845
PDF(1031KB)
cis
-
trans
Isomerization of Azobenzene Confined inside an Armchair (8,8) Single-Walled Carbon Nanotube
WANG Luo-Xin, YI Chang-Hai, ZOU Han-Tao, XU Jie, XU Wei-Lin
Molecular structures, electronic spectra, and the thermal trans-cis isomerization of azobezene (AB) confined inside an a...
2010, 26 (01): 149-154.
DOI: 10.3866/PKU.WHXB20091223
5814
Abstract/Metrics
2105
PDF(1960KB)
CO and H Adsorption on Pt/WC(0001) Surface
MA Chun-An, LIU Ting, CHEN Li-Tao
Density functional theory (DFT) calculations and periodic slab models were used to investigate the geometrical structure...
2010, 26 (01): 155-162.
DOI: 10.3866/PKU.WHXB20091224
5251
Abstract/Metrics
2615
PDF(2222KB)
Electrochemical Dissolution Trends of Pb-Containing Al Alloy Surfaces
LIU Jian-Cai, ZHANG Xin-Ming, CHEN Ming-An, TANG Jian-Guo, LIU Sheng-Dan
A simplified slab model was used to evaluate the effect of Pb content at the Al(100) surface on the chemical potentials ...
2010, 26 (01): 163-168.
DOI: 10.3866/PKU.WHXB20100133
5488
Abstract/Metrics
1853
PDF(843KB)
Density Profile and Solvation Force for Hyperbranched Polymerization Fluids Confined in Parallel Plates
SONG Jian-Min, LIU Dong-Zhou, WANG Yun-Ming, LIU Li-Fang, KANG Yan-Shuang, WANG Bao-Zhu, ZHU Ling-Xin, LIU Shu-Hua
Within the framework of density functional theory (DFT), a free energy function was formulated in terms of modified fund...
2010, 26 (01): 169-174.
DOI: 10.3866/PKU.WHXB20100109
5854
Abstract/Metrics
1629
PDF(524KB)
Supermolecular Interactions in Magnesium-Tin Layered Double Hydroxides
YAO Ping, NI Zhe-Ming, XU Qian, MAO Jiang-Hong, LIU Xiao-Ming, WANG Qiao-Qiao
We proposed a periodic interaction model for the magnesium-tin layered double hydroxides, Mg3Sn-LDHs-yH2O. Based on dens...
2010, 26 (01): 175-182.
DOI: 10.3866/PKU.WHXB20100111
5439
Abstract/Metrics
1903
PDF(1519KB)
Direct
Ab initio
Dynamics on the Reaction o fMethanethiol and Hydrogen Atom
WANG Yong-Xia, DUAN Xue-Mei, Wang Qin, LIU Jing-Yao
We studied the reaction of CH3SH+H theoretically using a dual-level direct dynamics method. Three reaction channels: two...
2010, 26 (01): 183-187.
DOI: 10.3866/PKU.WHXB20100132
4960
Abstract/Metrics
1571
PDF(693KB)
Neural Network Approach for a New B3LYP Functional with an Enlarged Training Set
ZHANG Jia-Hu, WANG Xiu-Jun
A neural network approach was used to correct three parameters (a0, ax, and ac) in the B3LYP method for constructing a n...
2010, 26 (01): 188-192.
DOI: 10.3866/PKU.WHXB20100116
5045
Abstract/Metrics
1875
PDF(841KB)
Mathematical Model for Retention Indices, Chiral Index and Electrotopological State Indices for AtomTypes of Chiral Organic Acids
FENG Chang-Jun
Based on the order rule for substituents on a chiral carbon atom, a novel structural parameter, the molecular chiral ind...
2010, 26 (01): 193-198.
DOI: 10.3866/PKU.WHXB20100123
4636
Abstract/Metrics
1688
PDF(207KB)
BIOPHYSICAL CHEMISTRY
Targets of Danshen’s Active Components for Activating Blood Circulation Activities
LIU Hai-Bo, XU Jun, PENG Yong, ZHOU Jia-Ju, XIAO Pei-Gen
The active components in salvia miltiorrhiza bunge (danshen) include danshensu, labiatenic acid, and tanshinone, and the...
2010, 26 (01): 199-205.
DOI: 10.3866/PKU.WHXB20091222
5076
Abstract/Metrics
2227
PDF(1418KB)
Molecular Docking and Molecular Dynamics Simulations of Fentanyl Analogs Binding to μ-Opioid Receptors
LI Bo, LIU Ming, HU Wen-Xiang
We performed molecular docking andmolecular dynamics (MD) simulations to investigate the interactions between fentanyl a...
2010, 26 (01): 206-214.
DOI: 10.3866/PKU.WHXB20100117
5890
Abstract/Metrics
2842
PDF(1408KB)
Inhibitory Kinetics of a Trifluoromethyl-Containing 1,2,3-Triazole Derivative on Mushroom Tyrosinase Activity
LI Shu-Bai, NIE Hua-Li, ZHANG Hai-Tao, XUE Yong, CHRIS Branford White, ZHU Li-Min
In this study, we demonstrate that the trifluoromethyl-containing 1,2,3-triazole derivative (TF-TZ) inhibits mushr...
2010, 26 (01): 215-220.
DOI: 10.3866/PKU.WHXB20100115
6365
Abstract/Metrics
1784
PDF(219KB)
Comparison between Psoralen and Isopsoralen Binding to Human Serum Albumin
HE Wen-Ying, YAO Xiao-Jun, HU Zhi-De, CHEN Guang-Ying
Two active components (psoralen and isopsoralen) of Chinese herbs having similar structures were studied. A combination ...
2010, 26 (01): 221-229.
DOI: 10.3866/PKU.WHXB20100107
4333
Abstract/Metrics
2045
PDF(2308KB)
PHYSICAL CHEMISTRY OF MATERIALS
Preparation and Electrical Memory Characteristics of Potassium Thiocyanate Argentite Composite Films
JI Xin, DONG Yuan-Wei, XU Wei
The vacuum thermal evaporation of KSCN onto the surface of a Ag electrode results in a AgK2(SCN)3 composite film through...
2010, 26 (01): 230-236.
DOI: 10.3866/PKU.WHXB20100138
4797
Abstract/Metrics
2026
PDF(577KB)
Electrodeposition of Pd-Ag Alloy Nanoparticle Chains on Carbon Fibers and Their Hydrogen Sensing Properties
ZHOU Bao-Ping, YU Gang, OUYANG Yue-Jun, SI Wei-Wei, QIAO Li-Jie
Pd-Ag alloy nanoparticle chains were fabricated on carbon fibers using three-pulse electrodeposition method. Pd-Ag alloy...
2010, 26 (01): 237-243.
DOI: 10.3866/PKU.WHXB20091221
4481
Abstract/Metrics
2341
PDF(3538KB)
Synthesis and Optoelectrochemical Properties of ZnS:Co Semiconductor Quantum Dots
YANG Xu, ZHOU Hong, SHEN Bin, ZHANG Ling
Co2+ doped ZnS semiconductor quantum dots (QDs) were synthesized in an aqueous solution at 70 ℃ using citric acid (CA) o...
2010, 26 (01): 244-248.
DOI: 10.3866/PKU.WHXB20100124
7564
Abstract/Metrics
2615
PDF(856KB)
Preparation and Field-Effect Property of Solution-Processed Multilayer Zinc Oxide
WANG Xiao-Yan, DONG Gui-Fang, QIAO Juan, WANG Li-Duo, QIU Yong
In this paper, we describe multilayer ZnOthin films prepared by spin-coating precursor solutions of different concentrat...
2010, 26 (01): 249-252.
DOI: 10.3866/PKU.WHXB20100101
4819
Abstract/Metrics
1939
PDF(1048KB)
Annealing Time Dependence of Morphology and Structure of Epitaxial Graphene on 6H-SiC(0001) Surface
TANG Jun, LIU Zhong-Liang, KANG Chao-Yang, YAN Wen-Sheng, XU Peng-Shou, PAN Hai-Bin, WEI Shi-Qiang, GAO Yu-Qiang, XU Xian-Gang
Epitaxial graphene layers were successfully grown onto Si-terminated 6H-SiC(0001) substrates by thermal annealing using ...
2010, 26 (01): 253-258.
DOI: 10.3866/PKU.WHXB20100108
5588
Abstract/Metrics
3266
PDF(1144KB)
Assembly, Structure and Properties of Acid Orange 7-Pillared Zn/Al Hydrotalcite
HE Shu-Heng, PU Min, LI Jun-Nan, HE Jing, EVANS David G.
Acid orange 7 (AO7)-pillared Zn/Al layered double hydroxides (Zn/Al-AO7 LDHs) were successfully synthesized using the co...
2010, 26 (01): 259-264.
DOI: 10.3866/PKU.WHXB20100122
5858
Abstract/Metrics
2224
PDF(697KB)