Phase transitions and kinetic properties of gold nanoparticles confined between two-layer graphene nanosheets

The thermodynamic and kinetic behaviors of gold nanoparticles confined between two-layer graphene nanosheets (two-layer-GNSs) are examined and investigated during heating and cooling processes via molecular dynamics (MD) simulation technique. An EAM potential is applied to represent the gold–gold interactions while a Lennard–Jones (L–J) potential is used to describe the gold–GNS interactions. The MD melting temperature of 1345 K for bulk gold is close to the experimental value (1337 K), confirming that the EAM potential used to describe gold–gold interactions is reliable. On the other hand, the melting temperatures of gold clusters supported on graphite bilayer are corrected to the corresponding experimental values by adjusting the ε_Au–C value. Therefore, the subsequent results from current work are reliable. The gold nanoparticles confined within two-layer GNSs exhibit face center cubic structures, which is similar to those of free gold clusters and bulk gold. The melting points, heats of fusion, and heat capacities of the confined gold nanoparticles are predicted based on the plots of total energies against temperature. The density distribution perpendicular to GNS suggests that the freezing of confined gold nanoparticles starts from outermost layers. The confined gold clusters exhibit layering phenomenon even in liquid state. The transition of order–disorder in each layer is an essential characteristic in structure for the freezing phase transition of the confined gold clusters. Additionally, some vital kinetic data are obtained in terms of classical nucleation theory.     

Microwave irradiation on carbon black: Studies on the transformation of particles into nano-balls,nano-sticks and nano-onion like structures

The solid-state transformation behavior of carbon black (CB) nanoparticles after irradiated with microwave energy was studied with and without influence of a metal catalyst. The CB sample was exposed to microwave radiation at power of 900 W from the oven and collected after 15 min and after 30 min and 45 min of irradiation. The samples were characterized using X-ray diffraction measurements, Raman spectroscopy, scanning electron microscopy, high-resolution transmission electron microscopy (HRTEM) and thermogravimetric analysis. Characterization of the samples prepared without catalyst shows that microwave irradiation can transform CB nanoparticles into nano–balls and nano–stick like structures. While nanoballs of almost 300–500 nm diameter are visible in all the samples irrespective of microwave irradiation time, amorphous nano-stick like structure are present only in the sample collected after 30 min of microwave irradiation. CB irradiated together with a metal catalyst resulted in metal-encapsulated onion like structures with perfectly arranged graphene layers.     

Novel PU‐type polymeric photoinitiator comprising side‐chain benzophenone and coinitiator amine for photopolymerization of PU acrylate

A novel diamine 3,5‐diamino‐4′‐phenoxylbenzophenone (DAPBP) was synthesized from the reaction of 3,5‐diamino‐4′‐chlorobenzophenone (DACBP) and phenol. Then through the polycondensation of DAPBP, toluene‐2,4‐diisocyanate (TDI), and N‐methyldiethanolamine (MDEA), we obtained a PU‐type polymeric photoinitiator containing side‐chain benzophenone (BP) and tertiary amine in the same macromolecule (PUSOA). Another polymeric photoinitiator without coinitiator amine in polymer chain (PUSO) was also synthesized for comparison. FT‐IR, ¹H NMR, and GPC analyses confirmed the structures of monomer and polymeric photoinitiators. The UV–Vis spectra of PUSOA, PUSO, and DAPBP are similar, and all exhibit the maximal absorption near 290 nm. ESR spectra indicate that PUSOA can generate active species most efficiently. The photopolymerization of PU acrylate, initiated by PUSOA, PUSO/MDEA, DAPBP/MDEA, and BP/MDEA, was studied by differential scanning photocalorimetry (photo‐DSC). The results show that the in‐chain coinitiator amine can significantly improve the photoefficiency of the polymeric photoinitiator and the PUSOA is more efficient for the polymerization of PU acrylate than its low‐molecular‐weight counterpart. Copyright © 2008 John Wiley & Sons, Ltd.     

Dorroh extensions of algebras and coalgebras

We study Dorroh extensions of algebras and Dorroh extensions of coalgebras. Their structures are described. Some properties of these extensions are presented. We also introduce the finite duals of algebras and modules which are not necessarily unital. Using these finite duals, we determine the dual relations between the two kinds of extensions.     

Molecular Dynamics Simulation of Diffusion of Vitamin C in Water Solution

Under different temperatures and concentrations, the diffusion of Vitamin C (VC) in water solution was examined by molecular dynamics simulation. The diffusion coefficients were calculated based on the Einstein equation. The influences of temperature, concentration, and simulation time on the diffusion coefficient were discussed. The results showed that at higher temperature and lower concentration the normal diffusions appear relatively late, but the linear range of mean square displacement curves continues longer than that at lower temperature and higher concentration. At the same temperature, the normal diffusion time increases and the diffusion coefficient decreases as the simulation concentration increases. These simulation results are in good agreement with experiments. Analyses of the pair correlation functions of the simulation systems showed that hydrogen bonds are mainly formed between the hydrogen atoms of VC molecules and oxygen atoms of H₂O molecules, rather than between the O atoms of VC molecules and H atoms of H₂O molecules. The diffusion coefficient is higher as the interaction between water molecules and VC molecules is stronger when VC concentration is lower. The water in the model systems affects the diffusion of VC molecules by the short‐range repulsion of O(H₂O)‐O(H₂O) pairs and the non‐bond interaction of H(H₂O)‐H(H₂O) pairs. The short‐range repulsion of O(H₂O)‐O(H₂O) pairs is greater when VC concentration is higher, the diffusion of VC is weaker. The greater the non‐bond interaction of H(H₂O)‐H(H₂O) pairs is, the higher the VC diffusion is. It is expected that this study can provide a theoretical direction for the experiments on the mass transfer of VC in water solution.     

Room-temperature deposition of transparent conductive Al-doped ZnO thin films using low energy ion bombardment

Al-doped zinc oxide (AZO) films are prepared on quartz substrates by dual-ion-beam sputtering deposition at room temperature (∼25°C). An assisting argon ion beam (ion energy E _i =0–300 eV) directly bombards the substrate surface to modify the properties of AZO films. The effects of assisted-ion beam energy on the characteristics of AZO films were investigated in terms of X-ray diffraction, atomic force microscopy, Raman spectra, Hall measurement and optical transmittance. With increasing assisting-ion beam bombardment, AZO films have a strong improved crystalline quality and increased radiation damage such as oxygen vacancies and zinc interstitials. The lowest resistivity of 4.9×10⁻³Ω cm and highest transmittance of above 85% in the visible region were obtained under the assisting-ion beam energy 200 eV. It was found that the bandgap of AZO films increased from 3.37 to 3.59 eV when the assisting-ion beam energy increased from 0 to 300 eV.     

红色Bi4 Ge3 O12晶体在低温下的发光性能

用下降法制备了Bi₄Ge₃O₁₂晶体,发现生长出来的圆柱状晶体外侧呈现淡红色。对红色Bi₄Ge₃O₁₂晶体进行了低温(至8 K)下的近红外发射光谱及衰减寿命等测试分析。发现低温时(200 K以下)红色Bi₄Ge₃O₁₂在1 150 nm等波长处有较强的发射峰,强度随温度降低而增强,衰减时间为几百μs。     

Investigation on the mechanism and applications of the reaction Cl2+2HBr=2HCl+Br2

The mechanism of reaction Cl₂+2HBr=2HCl+Br₂ has been carefully investigated with density functional theory (DFT) at B3LYP/6-311G^** level. A series of three-centred and four-centred transition states have been obtained. The activation energy (138.96 and 147.24 kJ/mol, respectively) of two bimolecular elementary reactions Cl₂+HBr→HCl+BrCl and BrCl+HBr→HCl+Br₂ is smaller than the dissociation energy of Cl₂, HBr and BrCl, indicating that it is favorable for the title reaction occurring in the bimolecular form. The reaction has been applied to the chemical engineering process of recycling Br₂ from HBr. Gaseous Cl₂ directly reacts with HBr gas, which produces gaseous mixtures containing Br₂, and liquid Br₂ and HCl are obtained by cooling the mixtures and further separated by absorption with CCl₄. The recovery percentage of Br₂ is more than 96%, and the Cl₂ remaining in liquid Br₂ is less than 3.0%. The paper provides a good example of solving the difficult problem in chemical engineering with basic theory.     

Reduction in the operating temperature of solid oxide fuel cells—potential use in transport applications

The development of solid oxide fuel cells (SOFC) offers new perspectives, in particular as auxiliary power units for vehicle applications. The elaboration of thin electrolyte layers is the main challenge in order to reduce their operating temperature. A brief review of the deposition techniques and of the potential electrolytes is presented. A relatively new technique, Atomic Layer Deposition (ALD), allows to produce thin, dense and homogeneous layers, i.e. zirconia or zirconia-based thin layers can be deposited on different substrates. The interest of elaborating bi- or multi-layer electrolytes is outlined.