Acta Phys. -Chim. Sin.

Table of Contents

Cover and Table of Contents for Vol.29 No. 6
Acta Phys. -Chim. Sin. 2013, 29 (06), 0.

REVIEW

Latest Studies on Metal-Molecule-Metal Junctions
LI Jian-Chang, WU Jun-Zhi, ZHOU Cheng, GONG Xing
As promising building blocks for molecular electronics, organic molecules have attracted intense research interest. Meta...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1123-1144. DOI: 10.3866/PKU.WHXB201304014

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

Molecular Dynamics Study of the Effect of H₂O on the Thermal Decomposition of α Phase CL-20
ZHANG Li, CHEN Lang, WANG Chen, WU Jun-Ying
The response of the mechanisms of the α polymorph of CL-20 (α-CL-20) to high temperature is important for un...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1145-1153. DOI: 10.3866/PKU.WHXB201303221

Chemical Kinetic Model for Polycyclic Aromatic Hydrocarbon Formation during Gasoline Surrogate Fuel Combustion
ZHENG Dong, ZHANG Yun-Peng, ZHONG Bei-Jing
A chemical kinetic model consisting of 103 species and 395 elementary reactions has been developed. This kinetic model w...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1154-1160. DOI: 10.3866/PKU.WHXB201303201

Mechanism and Thermodynamic Properties of CH₃SO₃ Decomposition
CAO Jia, WANG Wen-Liang, GAO Lou-Jun, FU Feng
The mechanism and kinetics of unimolecular decomposition of CH3SO3 are studied at the G3XMP2//B3LYP/6-311+G(3df,2p) leve...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1161-1167. DOI: 10.3866/PKU.WHXB201304021

Synthesis and Structural Transformations of (Gd_1-xCe_x)₂Zr₂O_7+x: An Analogue for Pu Immobilization
ZHAO Pei-Zhu, LI Lin-Yan, XU Sheng-Ming, ZHANG Qin
Gd2Zr2O7 is a well known host for nuclear waste immobilization because of the high neutron absorption cross section of G...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1168-1172. DOI: 10.3866/PKU.WHXB201304013

Site-Preference of Uracil and Thymine Hydrogen Bonding to Quercetin
WANG Chang-Sheng, LIU Peng, YU Nan
Exploring the binding features between small drug molecules and biomolecules is particularly important because it can pr...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1173-1182. DOI: 10.3866/PKU.WHXB201303153

Mirror Symmetry Breaking and Absolute Configuration Correlations of Fe(III) Complexes with Achiral Substituted o-Iminobenzosemiquinonato Ligands
ZHAO Lei, WAN Shi-Gang, CHEN Cheng-Dong, LIN Yi-Ji, FANG Xue-Ming, ZHANG Hui
A pair of chiral o-iminobenzosemiquinonato Fe(III) complexes, Λ-mer- [Fe(LISQ)3] and Δ-mer-[Fe(LISQ)3] (LIS...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1183-1191. DOI: 10.3866/PKU.WHXB201304122

THEORETICAL AND COMPUTATIONAL CHEMISTRY

HQSAR Study and Molecular Design of Benzimidazole Derivatives as Corrosion Inhibitors
SUN Sang-Dun, MI Si-Qi, YOU Jing, YU Ji-Liang, HU Song-Qing, LIU Xin-Yong
Hologram quantitative structure-activity relationship (HQSAR) analysis was conducted on a series of benzimidazole compou...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1192-1200. DOI: 10.3866/PKU.WHXB201303154

Surface Hydrophilicity of Spherical Micelle from Self-Assembly of Random Copolymer: A Dissipative Particle Dynamics Simulation
CHEN Mei-Ling, WANG Li-Xiang, CHEN Shan-Shan, LIU Xiao-Ya
Coarse-grained models with different ratios of numbers of hydrophilic particles to hydrophobic particles were built for ...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1201-1208. DOI: 10.3866/PKU.WHXB201303202

Comparison of the Poisson-Boltzmann and Donnan Models for Calculating the Ion Equilibrium between Compacted Bentonite Porewater and External Solution
TIAN Wen-Yu, LIU Xiao-Yu, LI Chun, WANG Lu-Hua, ZHENG Zhong, LIU Chun-Li
The ion equilibrium at the interface of solution within compacted bentonite, and the external solution is an important f...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1209-1218. DOI: 10.3866/PKU.WHXB201304031

B₂Au₂^0/-/2-: Multiple Boron-Boron Bonds in Diboron Aurides
YAO Wen-Zhi, YAO Jian-Bin, LI Xin-Bao, LI Si-Dian
A density functional theory (DFT) and wave function theory investigation on the structures and electronic properties of ...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1219-1224. DOI: 10.3866/PKU.WHXB201303152

Effects of Electric Field on the Structures of Metal String Complexes M₃(dpa)₄Cl₂ (M=Co, Rh, Ir; dpa=dipyridylamide)
HUANG Yan, HUANG Xiao, XU Xuan
As potential molecular wire species, the geometrical and electronic structures of metal string complexes M3(dpa)4Cl2 (1:...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1225-1232. DOI: 10.3866/PKU.WHXB201303181

Double-Proton-Transfer Reaction in Guanine-Cytosine Base Pair Embedded in B-Form DNA
LIN Yue-Xia, WANG Hong-Yan, GAO Si-Min, WU Ying-Xi, LI Ru-Hu
The double-proton-transfer reaction of the isolated guanine-cytosine (GC) base pair and four DNA trimers with different ...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1233-1239. DOI: 10.3866/PKU.WHXB201304022

ELECTROCHEMISTRY AND NEW ENERGY

Electron Injection and Photovoltaic Properties in CdSe/ZnS Quantum Dot Sensitized Solar Cells
GUO Xu-Dong, Ma Bei-Bei, WANG Li-Duo, GAO Rui, DONG Hao-Peng, QIU Yong
CdSe/ZnS core/shell quantum dots (QDs) were synthesized and adsorbed onto nanocrystalline TiO2 films for application in ...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1240-1246. DOI: 10.3866/PKU.WHXB201303261

Synthesis and Electrochemical Performance of Li₄Ti₅O₁₂/CMK-3 Nanocomposite Negative Electrode Materials for Lithium-Ion Batteries
WU Hong-Bin, ZHANG Ying, YUAN Cong-Li, WEI Xiao-Pei, YIN Jin-Ling, WANG Gui-Ling, CAO Dian-Xue, ZHANG Yi-Ming, YANG Bao-Feng, SHE Pei-liang
The composite of ordered mesoporous carbon (CMK-3) and Li4Ti5O12 (Li4Ti5O12/CMK-3) was prepared by the wet impregnation ...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1247-1252. DOI: 10.3866/PKU.WHXB201303211

SOFT MATTER

Aggregation Behavior of Branched Block Polyethers at Interface and Their Demulsification for Crude Oil Emulsion
ZHAI Xue-Ru, LIU Teng, XU Gui-Ying, TAN Guo-Rong, Lü Xin, ZHANG Jian
Three poly(propylene oxide)-poly(ethylene oxide) branched block polyethers containing a benzene ring moiety were synthes...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1253-1259. DOI: 10.3866/PKU.WHXB201303251

Experimental Measurements of the Surface Effective Charge of Colloidal Particles
ZHOU Hong-Wei, MI Li, LIU Li-Xia, XU Sheng-hua, SUN Zhi-Wei
The effective surface charge of colloidal particles is an important parameter for calculating inter-particle interaction...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1260-1265. DOI: 10.3866/PKU.WHXB201303262

CATALYSIS AND SURFACE SCIENCE

Preparation of Pentaethylenehexamine-Functionalized Mesocellular Silica Foams and Their Application for CO₂ Adsorption
FENG Xing-Xing, XIE Jing, HU Geng-Shen, JIA Ai-Ping, XIE Guan-Qun, LUO Meng-Fei
Mesocellular silica foam (MCF) was prepared using P123 (EO20-PO70-EO20) as template and then functionalized with pentaet...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1266-1272. DOI: 10.3866/PKU.WHXB201304091

Influence of Surface Acidity of Y Zeolites on the Adsorption of Organic Molecules by In situ Fourier Transform Infrared Spectroscopy
ZHANG Xiao-Tong, YU Wen-Guang, QIN Yu-Cai, DONG Shi-Wei, PEI Ting-Ting, WANG Lin, SONG Li-Juan
The surface acidity of Y-type zeolites (HY and NaY) modified by solid state ion exchange (SSIE) and liquid phase ion exc...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1273-1280. DOI: 10.3866/PKU.WHXB201303183

Influence of Catalyst Acidity on Dealkylation, Isomerization and Alkylation in MTA Process
ZHANG Jin-Gui, QIAN Wei-Zhong, TANG Xiao-Ping, SHEN Kui, WANG Tong, HUANG Xiao-Fan, WEI Fei
Relationship between aromatics distribution, in the process of methanol to aromatics (MTA), and the conversion of methan...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1281-1288. DOI: 10.3866/PKU.WHXB201304101

Effects of Preparation Methods on the Catalytic Performance of Selective Catalytic Reduction of NO with CH₄ over Co-MOR Catalysts
LI Bin WANG Hong DING Fu-Chen LI Cui-Qing SONG Yong-Ji KE Ming REN Cui-Tao
A series of Co-mordenite (MOR) catalysts prepared by ion-exchange or impregnation methods were used in the selective cat...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1289-1296. DOI: 10.3866/PKU.WHXB201304162

Well-Dispersed Platinum Nanoparticles Supported on Nitrogen-Doped Hollow Carbon Microspheres for Oxygen-Reduction Reaction
ZHANG Xiao-Hua, ZHONG Jin-Di, YU Ya-Ming, ZHANG Yun-Song, LIU Bo, CHEN Jin-Hua
Nitrogen-doped hollow carbon microspheres (N-HCMS) were synthesized by carbonization of poly(dopamine). Platinum (Pt) na...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1297-1304. DOI: 10.3866/PKU.WHXB201304011

Structure, Characterization and Photocatalytic Properties of TiO₂ Doped with Different Content of Sn⁴⁺ Ions
ZHANG Peng, ZHAO Lu Song, YAO Jiang Hong, CAO Ya An
Pure TiO2 and Sn4+ doped TiO2 (TiO2-Snx%) photocatalysts were prepared by a sol-gel method, where x% represents the nomi...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1305-1312. DOI: 10.3866/PKU.WHXB201303182

Hydrothermal Synthesis and Activity of NiS-PdS/CdS Catalysts for Photocatalytic Hydrogen Evolution under Visible Light Irradiation
LIN Pei-Bin, YANG Yu, CHEN Wei, GAO Han-Yang, CHEN Xiao-Ping, YUAN Jian, SHANGGUAN Wen-Feng
To improve the solar energy transformation efficiency, it is necessary to study the efficiency of photocatalysts under v...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1313-1318. DOI: 10.3866/PKU.WHXB201303141

Effect of Designed Zr/Ti Molar Ratio on the Photocatalytic Activity of Sr-Zr-Ti Mixed Oxide Catalysts under Visible Light
HUANG Hai-Feng, JIA Jian-Ming, LU Han-Feng, ZHANG Hong-Hua, PAN Lie-Qun
A series of Sr-Zr-Ti (SZT) mixed oxide catalysts were prepared by a fractional-precipitation method. These photocatalyst...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1319-1326. DOI: 10.3866/PKU.WHXB201304012

Surface Modification of CNTs and Improved Photocatalytic Activity of TiO₂-CNTs Heterojunction
YANG Han-Pei, ZHANG Ying-Chao, FU Xiao-Fei, SONG Shuang-Shuang, WU Jun-Ming
Carbon nanotubes (CNTs) have been ultrasonically treated with the mixed acid (H2SO4/HNO3, 3:1, volume ratio), embedding ...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1327-1335. DOI: 10.3866/PKU.WHXB201303212

BIOPHYSICAL CHEMISTRY

Investigation of the Non-Covalent Interactions between Fragment Peptides of Bradykinin by Mass Spectrometry
CHEN Chen, CHU Yan-Qiu, DAI Xin-Hua, FANG Xiang, DING Chuan-Fan
To explore the important factors affecting the stability of gas phase bradykinin (R1P2P3G4F5S6P7F8R9), the non-covalent ...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1336-1343. DOI: 10.3866/PKU.WHXB201303155

PHYSICAL CHEMISTRY OF MATERIALS

Hydrothermal Synthesis and Photocatalytic Activity of Partially Reduced Graphene Oxide/TiO₂ Composite
LONG Mei, CONG Ye, LI Xuan-Ke, CUI Zheng-Wei, DONG Zhi-Jun, YUAN Guan-Ming
Partially reduced graphene oxide/titanium dioxide (RGO/TiO2) composite was synthesized using tetrabutyl titanate and gra...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1344-1350. DOI: 10.3866/PKU.WHXB201303263

Synthesis and Photoelectric Properties of a New Phosphorescent Host Material Based on Carbazole
YANG Ting-Ting, XU Hui-Xia, WANG Hua, MIAO Yan-Qin, DU Xiao-Gang, JING Shu, XU Bing-She
A new phosphorescent host material based on 9-[6-(9H-carbazol-9-yl)hexyl]-9H-carbazole (hCP) was designed and synthesize...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1351-1356. DOI: 10.3866/PKU.WHXB201303281

Preparation and Luminescence Properties of MZrO₃:Eu³⁺,A (M=Ca²⁺, Ba²⁺; A=Li⁺, Na⁺, K⁺) Phosphors with Perovskite Structure
MARí B., CEMBRERO-COCA P., SINGH K. C., KAUSHIK R. D., OM Hari
Calcium and barium zirconate powders based upon CaZrO3:Eu3+,A and BaZrO3:Eu3+,A (A=Li+, Na+, K+) were prepared by combus...
Acta Phys. -Chim. Sin. 2013, 29 (06), 1357-1362. DOI: 10.3866/PKU.WHXB201304032