Acta Phys. -Chim. Sin.

Table of Contents

Cover and Table of Contents for Vol.31 No. 6
Acta Phys. -Chim. Sin. 2015, 31 (6), 0.

COMMUNICATION

Hydroxyl Radical Reaction with the Guanine-Cytosine Base Pair: A Density Functional Theory Study
LI Min-Jie, DIAO Ling, KOU Li, LI Zhong-Gao, LU Wen-Cong
To address problems such as aging, mutation, and cancer, it is of great importance to understand the damage mechanism of...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1007-1014. DOI: 10.3866/PKU.WHXB201504171

THERMODYNAMICS, KINETICS, AND STRUCTURAL CHEMISTRY

Grafting Dynamics, Structures and Properties of Nano TiO₂-SA Photocatalytic Materials
ZHANG Qiao-Ling, LI Lei, LIU You-Zhi, WEI Bing, GUO Jia-Xin, FENG Yu-Jie
Salicylic acid (SA) was successfully grafted onto nano-TiO2 surfaces (TiO2-SA) by post-treatment surface modification. T...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1015-1024. DOI: 10.3866/PKU.WHXB201504143

THEORETICAL AND COMPUTATIONAL CHEMISTRY

Molecular Dynamics Simulation of Reverse-Osmotic Salt Rejection and Water Transport through Double-Walled Carbon Nanotube
SHEN Zhuang-Lin, HE Gao-Hong, ZHANG Ning, HAO Ce
Molecular dynamics simulation was used to study the effect of the outer-wall on water flux in the inner channel by varyi...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1025-1034. DOI: 10.3866/PKU.WHXB201504141

Effects of Interactions between Ions and Alanine Polar Groups on Alanine Associations in Saline Solution: Density Functional Theory and Molecular Dynamics Simulation
WANG Ying, YI Hai-Bo, LI Hui-Ji, DAI Qian, CAO Zhi-Wei, LU Yang
Density functional theory (DFT) and classical molecular dynamics simulations were used to study the effects of the inter...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1035-1044. DOI: 10.3866/PKU.WHXB201504031

Structure and Diffusivity of Oxygen in Concentrated Alkali-Metal Hydroxide Solutions: A Molecular Dynamics Simulation Study
Lü Ye-Qing, ZHENG Shi-Li, WANG Shao-Na, DU Hao, ZHANG Yi
Molecular dynamics simulations of oxygen molecules in NaOH and KOH solutions at different temperatures (25-120 ℃) and co...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1045-1053. DOI: 10.3866/PKU.WHXB201504071

Coupled-Cluster Theoretical Study of Structures and Spectroscopic Constants of Dimers Zn₂ and Cd₂ with Spin-Orbit Coupling
TU Zhe-Yan, WANG Wen-Liang
The structures and spectroscopic constants of Zn2 and Cd2 were studied using the coupled-cluster theory with spin-orbit ...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1054-1058. DOI: 10.3866/PKU.WHXB201503261

Assignment for Vibrational Spectra of BaTiO₃ Ferroelectric Ceramic Based on the First-Principles Calculation
AN Wei, LIU Tian-Hui, WANG Chun-Hai, DIAO Chuan-Ling, LUO Neng-Neng, LIU Yong, QI Ze-Ming, SHAO Tao, WANG Yu-Yin, JIAO Huan, TIAN Guang-Shan, JING Xi-Ping
ABaTiO3 ceramic was synthesized using a conventional solid-state reaction, and sintered at 1400 ℃ for 4 h. The pure tetr...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1059-1068. DOI: 10.3866/PKU.WHXB201504144

Stability of trans-Dioxo Manganese(V) Corrole Complex
ZHANG Xiao-Hui, XU Zhi-Guang, GONG Li-Zhen, XU Xuan, SHEN Gui-Xian, CHEN Hua-Bin, LIU Hai-Yang
The stability of anionic trans-dioxo manganese(V) corrole complex and the protonated species structure were investigated...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1069-1076. DOI: 10.3866/PKU.WHXB201504022

Theoretical Study of Methanol C―H and O―H Bond Activation by PtRu Clusters
ZHAO Jun-Feng, SUN Xiao-Li, LI Ji-Lai, HUANG Xu-Ri
Density functional theory calculations were performed to study the mechanism and reactivity of methanol oxidation mediat...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1077-1085. DOI: 10.3866/PKU.WHXB201504014

Effects of Azido Bridge on Magnetic Properties of Dinuclear Nickel Complexes: Density Functional Theory Studies
BIAN Jiang-Yu, YUE Shu-Mei, ZHANG Min, ZHANG Jing-Ping
The magnetic properties of the antiferromagnetic complex μ-1,3-N3-Ni(II)[LNi2(N3)](ClO4)2 (L= pyrazolate) were invest...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1086-1092. DOI: 10.3866/PKU.WHXB201504162

ELECTROCHEMISTRY AND NEW ENERGY

Effects of Sulfate Ions on Anodic Dissolution and Passivity of Iron in Slightly Alkaline Solutions
CHEN Jun-Jie, XIAO Qian, Lü Zhan-Peng, AHSAN Ejaz, XIA Xiao-Feng, LIU Ting-Guang
The effects of sulfate concentration on the open circuit state and anodic polarization behavior of iron in dilute bicarb...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1093-1104. DOI: 10.3866/PKU.WHXB201504032

Preparation and Electrochemical Performance of Ni(OH)₂ Nanowires/ Three-Dimensional Graphene Composite Materials
CHEN Yang, ZHANG Zi-Lan, SUI Zhi-Jun, LIU Zhi-Ting, ZHOU Jing-Hong, ZHOU Xing-Gui
We synthesized Ni(OH)2 nanowires/three-dimensional graphene composites using a hydrothermal method, and compared their p...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1105-1112. DOI: 10.3866/PKU.WHXB201504081

Application of a Simplified Diode Characteristic Model in Current-Voltage Curve Fitting and Evaluation of Photoelectric Parameters within Dye-Sensitized Solar Cell
ZHANG Ping, WANG Yi, FU Li-Min, AI Xi-Cheng, ZHANG Jian-Ping
In the present work, we investigated the dynamics of charge collection and recombination in dyesensitized solar cells (D...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1113-1117. DOI: 10.3866/PKU.WHXB201503192

SOFT MATTER

Influence of Temperature on Microstructure and Physicochemical Properties of Alkali Lignin in Aqueous Solution
LI Hao, DENG Yong-Hong, ZHANG Xiao-Hong, QIU Xue-Qing
The effects of temperature on the microstructure and physicochemical properties of alkali lignin (AL) in alkaline aqueou...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1118-1128. DOI: 10.3866/PKU.WHXB201503271

CATALYSIS AND SURFACE SCIENCE

Influence of Catalyst Structure on Performance of Cu/SiO₂ in Hydrogenation of Methyl Acetate
QIU Kun-Zan, GUO Wen-Wen, WANG Hai-Xia, ZHU Ling-Jun, WANG Shu-Rong
Cu/SiO2 catalysts for the hydrogenation of methyl acetate (MA) to ethanol were prepared using the urea hydrolysis method...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1129-1136. DOI: 10.3866/PKU.WHXB201503272

Fischer-Tropsch Synthesis over Skeletal Co@HZSM-5 Core-Shell Catalysts
XU Ke, CHENG Yi, SUN Bo, PEI Yan, YAN Shi-Run, QIAO Ming-Hua, ZHANG Xiao-Xin, ZONG Bao-Ning
We used skeletal Co as the core to prepare a skeletal Co@HZSM-5 core-shell catalyst by growing an HZSM-5 membrane on ske...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1137-1144. DOI: 10.3866/PKU.WHXB201503311

Synthesis of g-C₃N₄/BiVO₄ Nanocomposite Photocatalyst and Its Application in Photocatalytic Reduction of CO₂
HUANG Yan, FU Min, HE Tao
A visible-light-active graphitic-like carbon nitride (g-C3N4)/BiVO4 nanocomposite photocatalyst was synthesized using a ...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1145-1152. DOI: 10.3866/PKU.WHXB201504015

Effects of Rare-Earth Additives on Structures and Performances of CuO-CeO₂-SiO₂ Catalysts for Recycling Cl₂ from HCl Oxidation
XIE Xing-Xing, FEI Zhao-Yang, ZOU Chong, LI Zheng-Zhou, CHEN Xian, TANG Ji-Hai, CUI Mi-Fen, QIAO Xu
CuO-CeO2-SiO2 and rare-earth-doped CuO-Ce0.9M0.1O2-SiO2 (M=La, Pr, Nd) catalysts for recycling Cl2 from HCl oxidation we...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1153-1161. DOI: 10.3866/PKU.WHXB201504145

Structural Transition of Poly(L-lactic acid) Film Induced by Compression at Air/Water Interface
WANG Li, JI Shan, CHEN Qi-Bin, LIU Hong-Lai
Poly(lactic acid) (PLA) has attracted considerable interest as an environmentally friendly and biodegradable polymer. Th...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1162-1168. DOI: 10.3866/PKU.WHXB201504013

BIOPHYSICAL CHEMISTRY

Molecular Dynamics Simulation of Active-Sites of Retaining and Inverting β-Xylosidases
ZHANG Jun-Wei, ZHOU Jun-Gang, Lü Hong, HUANG Qiang
Xylans are important as potential renewable energy sources. In recent years, there has therefore been interest in improv...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1169-1178. DOI: 10.3866/PKU.WHXB201504151

PHYSICAL CHEMISTRY OF MATERIALS

Polyimide Aerogels Crosslinked with Chemically Modified Graphene Oxide
LIANG Yi, LU Yun, YAO Wei-Shang, ZHANG Xue-Tong
Polyimide (PI) aerogels, which are generally crosslinked using expensive chemical crosslinking agents, are novel porous ...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1179-1185. DOI: 10.3866/PKU.WHXB201504146

Ultrafine Au Nanowires Synthesized via One-Step Wet Chemical Method
XU Hai-Ying, KAN Cai-Xia, WANG Chang-Shun, NI Yuan, LIU Jin-Sheng, XU Wei, KE Jun-Hua
Ultrafine Au nanowires (AuNWs) were synthesized in high yields by a one-step wet chemical method using oleylamine as the...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1186-1190. DOI: 10.3866/PKU.WHXB201504012

Preparation, Field Emission Characteristics and First-Principles Calculations of La-Doped or N-Doped SiC Nanowires
LI Zhen-Jiang, MA Feng-Lin, ZHANG Meng, SONG Guan-Ying, MENG A-Lan
La- and N-doped SiC nanowires were prepared using a vapor-phase doping method and chemical vapor deposition method, resp...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1191-1198. DOI: 10.3866/PKU.WHXB201504011

Preparation of Mg₂Al Layered Double Hydroxide Nanosheets from Triton X-100 Hexagonal Lyotropic Liquid Crystal and Their Application as Drug Carriers
ZHAO Ji-Kuan, XIE Yan-Fang, XU Jie, HOU Wan-Guo
A hexagonal lyotropic liquid crystal (LLC) was constructed with nonionic surfactant Triton X-100 and mixed magnesium chl...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1199-1206. DOI: 10.3866/PKU.WHXB201504021

Optimization of Intrinsic Silicon Passivation Layers in nc-Si:H/c-Si Silicon Heterojunction Solar Cells
QIAO Zhi, XIE Xin-Jian, XUE Jun-Ming, LIU Hui, LIANG Li-Min, HAO Qiu-Yan, LIU Cai-Chi
A series of intrinsic silicon thin films were prepared using radio- frequency plasma-enhanced chemical vapor deposition ...
Acta Phys. -Chim. Sin. 2015, 31 (6), 1207-1214. DOI: 10.3866/PKU.WHXB201504142