2014 Volume 30 Issue 2

Cover and Table of Contents for Vol.30 No. 2
2014, 30(2):
[Abstract](523) [FullText HTML] [PDF 8178KB](910)
Abstract:
Contribution of Chemical Bonding to the Force in Atomic Force Microscopy
LI Na , CHEN Xi , XUE Qi-Kun
2014, 30(2): 205-209  doi: 10.3866/PKU.WHXB201312131
[Abstract](1538) [FullText HTML] [PDF 1646KB](706)
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Non-contact atomic force microscope (NC-AFM) has become a powerful tool. It can provide the atomic structure and chemical bonding information at the atomic scale. Three kinds of tip- sample interactions are often concerned: including van der Waals in...

Skeletal and Reduced Mechanisms of n-Decane Simplified with Eigenvalue Analysis
ZHONG Bei-Jing , YAO Tong , WEN Fei
2014, 30(2): 210-216  doi: 10.3866/PKU.WHXB201312103
[Abstract](953) [FullText HTML] [PDF 1294KB](604)
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Based on the eigenvalue analysis reduction method, a detailed mechanism of n-decane with 118 species and 527 reactions was simplified. A skeletal mechanism with 70 species and 327 reactions was thus obtained. The computational singular perturbation (...

Chemical Kinetic Model Development of Biodiesel Surrogate Fuel and Reaction Path Analysis
PEI Yi-Qiang , ZHENG Zhao-Lei , ZHANG Bo
2014, 30(2): 217-226  doi: 10.3866/PKU.WHXB201312102
[Abstract](930) [FullText HTML] [PDF 2313KB](644)
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In the present study, methyl decanoate (C11H22O2) and n-heptane (nC7H16) were selected as a surrogate of biodiesel fuel. The molar ratio of the two constituents was determined to be 1:1, based on a comparison of the relative molecular weights, low he...

Thermal and Mechanical Properties of Nd3+/Yb3+ Co-Doped Titanate Glass with Upconversion Emissions
YU Hui-Mei , PAN Xiu-Hong , ZHANG Ming-Hui , LIU Yan , YU Jian-Ding
2014, 30(2): 227-231  doi: 10.3866/PKU.WHXB201312161
[Abstract](726) [FullText HTML] [PDF 756KB](535)
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In the present work, Nd3+/Yb3+ co-doped TiO2-La2O3-ZrO2 (TLZ) glasses which were previously prepared by the aerodynamic levitation method were characterized by thermal differential analysis (DTA) and micro-hardness tests. The DTA technique was used t...

Reactive Molecular Dynamics Simulations of Carbon-Containing Clusters Formation during Pyrolysis of TNT
LIU Hai , DONG Xiao , HE Yuan-Hang
2014, 30(2): 232-240  doi: 10.3866/PKU.WHXB201312101
[Abstract](855) [FullText HTML] [PDF 1111KB](777)
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ReaxFF molecular dynamics simulations of trinitrotoluene (TNT) pyrolysis show that use of the ReaxFF/lg potential function, which adds the London dispersion term, gives superior results in equilibrium density calculation of energetic materials. Accor...

Theoretical Investigation of Interaction of Benzene Molecule and Si6O18H12 and Al6O24H30 Cluster Models
WANG Xing , QIAN Ping , SONG Kai-Hui , ZHANG Chao , SONG Wei
2014, 30(2): 241-250  doi: 10.3866/PKU.WHXB201312042
[Abstract](1180) [FullText HTML] [PDF 2318KB](563)
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Clay minerals are used to remove organics and to remediate soils and groundwater contaminated with petroleum hydrocarbons. Cluster models of Si6O18H12 and Al6O24H30 for the tetrahedral (Si―O) and octahedral (Al―O) surfaces of kaolinite were set up to...

CH4, CO2 and H2OAdsorption on Nonmetallic Atom-Decorated Graphene Surfaces
LIU Xiao-Qiang , TIAN Zhi-Yue , CHU Wei , XUE Ying
2014, 30(2): 251-256  doi: 10.3866/PKU.WHXB201312243
[Abstract](1480) [FullText HTML] [PDF 2602KB](1224)
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As an unconventional gas, coalbed methane (CBM) is a desirable alternative energy source to conventional fossil fuels such as coal, oil, and natural gas. In this work, non-metallic atom X (X=H, O, N, S, P, Si, F, or Cl)- decorated Gr (graphene) (X-Gr...

Aqueous Solution Effects on the Proton-Transfer Processes of GC and AT Base Pairs
WU Ying-Xi , WANG Hong-Yan , LIN Yue-Xia
2014, 30(2): 257-264  doi: 10.3866/PKU.WHXB201312031
[Abstract](751) [FullText HTML] [PDF 822KB](442)
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The effects of the first hydration shell and the bulk solvation effects on the proton-transfer processes of guanine-cytosine (GC) and adenine-thymine (AT) base pairs are studied based on density functional theory, using the B3LYP method and DZP++ bas...

Axial Coordination Behavior of Corrole Mn and MnVO Complexes with N-Based Ligands
NG Li-Zhen , XU Zhi-Guang , XU Xuan , HE Jing , WANG Qi , LIU Hai-Yang
2014, 30(2): 265-272  doi: 10.3866/PKU.WHXB201312181
[Abstract](755) [FullText HTML] [PDF 2505KB](550)
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The axial coordination behavior of the 5,10,15-tris(pentafluorophenyl)corrole manganese [(TPFC)Mn] and 5,10,15-tris(pentafluorophenyl)corrole manganese(V)-oxo [(TPFC)MnVO] complexes with N-based ligands, such as imidazole, methylimidazole, isopropyl...

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
2014, 30(2): 273-280  doi: 10.3866/PKU.WHXB201311262
[Abstract](1299) [FullText HTML] [PDF 891KB](747)
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To investigate the effect of a tetrathiafulvalene (TTF) unit on the photovoltaic properties of the corresponding dye sensitizer, a TTF-carbazole-based sensitizer, Dye 2, was designed; it was based on the framework of Dye 1. The geometries, electronic...

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
2014, 30(2): 281-288  doi: 10.3866/PKU.WHXB201312171
[Abstract](944) [FullText HTML] [PDF 1524KB](600)
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The electronic structures and optical properties of the nine poly(vinyldene fluoride) (PVDF) crystalline forms are calculated by the first-principles method based on density functional theory with inclusion of the Tkatchenko-Scheffler (TS) dispersion...

Effects of the Alloying Elements Ti, Cr, Al and B on the Mechanical Properties and Electronic Structure of α-Nb5Si3
ZOU Ai-Hua , XU Jiang , HUANG Hao-Jie
2014, 30(2): 289-296  doi: 10.3866/PKU.WHXB201312191
[Abstract](845) [FullText HTML] [PDF 1052KB](687)
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The structural stability and mechanical properties of α-Nb5Si3 alloyed with Ti, Cr, Al and B were investigated using first- principles methods based on density functional theory (DFT) by comparing the formation energy, valence electron concentrations...

Influence of Graphene with Different Oxidation Degrees on Nickel Hydroxide Pseudocapacitor Characterization
HE Yuan-Yuan , ZHANG Jin-Jiang , ZHAO Jian-Wei
2014, 30(2): 297-304  doi: 10.3866/PKU.WHXB201312233
[Abstract](810) [FullText HTML] [PDF 1497KB](701)
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We designed a series of models of reduced graphene oxide sheets (rGNOs) with different oxidation degrees and then studied the interactions between oxidation defects on rGNOs and nickel hydroxide (Ni(OH)2) using density functional theory (DFT). The ad...

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
2014, 30(2): 305-310  doi: 10.3866/PKU.WHXB201312022
[Abstract](1188) [FullText HTML] [PDF 3337KB](697)
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A Si/SiOC/graphite composite structure with high efficiency and long-term cycling stability was synthesized using a cost- effective method. In this structure, a SiOC network with od chemical stability acts as a skeleton to support and segregate Si n...

Benzenethiolate-Based Solutions for Rechargeable Magnesium Battery Electrolytes
BIAN Pei-Wen , NULI Yan-Na , , YANG Jun , WANG Jiu-Lin
2014, 30(2): 311-317  doi: 10.3866/PKU.WHXB201312201
[Abstract](945) [FullText HTML] [PDF 575KB](578)
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The benzenethiolate-based solutions (RSMgCl)n-AlCl3/tetrahydrofuran (THF) (R=4-methylbenzene, 4-isopropylbenzene, 4-methoxybenzene; n=1, 1.5, 2, respectively) were obtained by the simple reaction of benzenethiol compounds with the Grignard reagent C2...

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
2014, 30(2): 318-324  doi: 10.3866/PKU.WHXB201312121
[Abstract](834) [FullText HTML] [PDF 906KB](610)
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Pyrolyzed carbon supported ferrum polypyrrole (Fe-N/C) catalysts were synthesized with and without the dopant p-toluenesulfonic acid (TsOH) through a solvent-grinding method followed by heattreatment at the desire temperature. Both the catalysts were...

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
2014, 30(2): 325-330  doi: 10.3866/PKU.WHXB201312242
[Abstract](887) [FullText HTML] [PDF 1680KB](510)
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Au and AuPd arrays were deposited onto an indium tin oxide (ITO) surface by the electrochemical wet stamping method. Agarose stamp with microstructures and solution was used to electrodeposit and generate patterns of a certain thickness. Field emissi...

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
2014, 30(2): 331-337  doi: 10.3866/PKU.WHXB201312241
[Abstract](958) [FullText HTML] [PDF 1383KB](485)
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Cermet of Ni-YSZ (yttrium-stabilized zirconia) is commonly used as the anode material of solid oxide fuel cells (SOFCs) and the properties of the NiO-YSZ slurry has a significant effect on the performance of SOFCs prepared by wet processes. The stabi...

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
2014, 30(2): 338-344  doi: 10.3866/PKU.WHXB201312231
[Abstract](754) [FullText HTML] [PDF 1131KB](776)
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Nanocapsules containing polyaniline homodispersed in n-octadecane (n-Oct) were synthesized by free radical emulsion polymerization and in situ polymerization using poly(methyl methacrylate-co- allyl methacrylate) (P(MMA-co-AMA)) as a shell, in which ...

Negatively Charged Lipopolyplex for Gene Delivery Based on Low-Molecular-Weight Polyethylenimine and Oleic Acid
YANG Yang , GUO Xia
2014, 30(2): 345-350  doi: 10.3866/PKU.WHXB201311282
[Abstract](906) [FullText HTML] [PDF 1342KB](502)
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The development of synthetic vectors based on low-molecular-weight polyethylenimine (PEI) and the construction of negatively charged vectors with high nucleic acid encapsulation are two of the current research trends in gene delivery. In the present ...

Effect of Ce Promoter on Catalytic Performance of V/SiO2 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
2014, 30(2): 351-358  doi: 10.3866/PKU.WHXB201312021
[Abstract](1112) [FullText HTML] [PDF 539KB](605)
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The effect of a Ce promoter on the catalytic properties of V/SiO2 was investigated for the oxidative dehydrogenation of ethylbenzene (EB) to styrene (ST) with CO2 (CO2-ODEB). The catalysts were characterized by nitrogen adsorption, X-ray diffraction ...

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
2014, 30(2): 359-364  doi: 10.3866/PKU.WHXB201312041
[Abstract](1198) [FullText HTML] [PDF 604KB](535)
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In this study, a continuous online in situ attenuated total reflection Fourier- transform infrared (ATR-FTIR) spectroscopic technique was used to monitor the behavior of butyl xanthate adsorbed on CuO nanoparticle surfaces. A red-shift phenomenon, i....

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
2014, 30(2): 365-370  doi: 10.3866/PKU.WHXB201312091
[Abstract](706) [FullText HTML] [PDF 683KB](458)
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The permeability coefficient is a fundamental parameter for devices exploiting the controlled drugrelease behavior of films composed of chitosan and sodium cellulose sulfate (NaCS). Here, the transport of two model drugs with different solubilities, ...

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
2014, 30(2): 371-381  doi: 10.3866/PKU.WHXB201312192
[Abstract](1553) [FullText HTML] [PDF 1751KB](768)
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The abnormal expression of cyclin-dependent kinase 1 (CDK1) leads to stagnation of the G2 phase and a variety of tumors. Therefore, CDK1 has been reported recently as an ideal cell cycle target for cancer drug discovery. In this paper, we use the cel...

Morphology-Controlled Synthesis of Co3O4 Nanocubes and Their Catalytic Performance in CO Oxidation
LÜ Yong-Ge , LI Yong , TA Na , SHEN Wen-Jie
2014, 30(2): 382-388  doi: 10.3866/PKU.WHXB201312032
[Abstract](1097) [FullText HTML] [PDF 1286KB](1123)
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Co3O4 nanocubes that were exclusively terminated with {100} facets of edge size 10 nm were solvothermally fabricated in a mixed solution of ethanol and triethylamine. Analyses of the structural evolution of the intermediates at different intervals du...

2014, 30(2): 389-396
[Abstract](1311) [FullText HTML] [PDF 445KB](777)
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