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...

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 (...

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...

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...

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...

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...

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...

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...

The axial coordination behavior of the 5,10,15-tris(pentafluorophenyl)corrole manganese [(TPFC)Mn^Ⅲ] and 5,10,15-tris(pentafluorophenyl)corrole manganese(V)-oxo [(TPFC)Mn^VO] complexes with N-based ligands, such as imidazole, methylimidazole, isopropyl...

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...

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...

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...

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...

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...

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...

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...

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...

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...

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 ...

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 ...

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 ...

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....

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, ...

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...

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...