基于4，8-二氢二呋咱[3，}4-b，e]吡嗪高能材料的设计与筛选

为了寻找高能量密度的材料,本文设计了一系列基于4,8-二氢二呋咱[3,4-b,e]吡嗪的含能材料. 利用密度泛函理论研究了它们结构与性质之间的关系. 结果表明,这些设计化合物的性质受到含能基团和杂环取代基的影响. -N₃含能基团是提高设计化合物生成热的最有效取代官能团,而四唑环/-C(NO₂)₃基团对炸药的爆轰性能有较大贡献. 键解离能分析表明,引入-NHNH₂,-NHNO₂,-CH(NO₂)₃和-C(NO₂)₃基团会显著降低键解离能. 由于化合物A8,B8,C8,D8,E8和F8具有良好的爆轰性能和热稳定性,最终被筛选为潜在的高能密度材料. 此外,还计算了这些筛选化合物的电子结构.     

Algorithm and implementation of soil–tire contact analysis code based on dynamic FE–DE method

One of the fundamental problems in terramechanics is soil–tire system. Past achievements on this topic can be observed in various literatures. Fast development on CPU power of PC system enables us to apply numerical methods to this basic subject. Among others, finite element method (FEM) has been applied to simple problems of soil–tire system not only in 2D but also in 3D approach. However, it is noted that the current FEM technology cannot handle “singular” boundary conditions with sufficient accuracy of analysis. Typical example of this limitation can be seen in an application to traction tire–soil contact problems, where the contact point of tire lug tip behaves as the singular point of stress field. On the other hand, distinct or discrete element method (DEM) has in essence the capability of analyze microscopic deformation (or flow) of soil as many researchers have already been demonstrated. It is noted that DEM suffers large calculation time that is consumed not only at contact check between particulate elements but also at incremental time step. In our present study, we try to combine both merit of FEM and DEM together in order to analyze the soil–tire system interaction, where, for example, a tire and deep soil layer are modeled as FEM and soil surface layer as DEM. We propose simple algorithm of this FE–DE coupled method and sample program is developed that can solve some basic terramechanics problems in order to verify our idea. The obtained result shows qualitatively sufficient accuracy.     

冰雪运动雪上摩擦学与雪蜡研究现状

冬奥冰雪运动摩擦阻力影响运动健儿成绩,减少滑雪板与雪面之间摩擦阻力,有助于提升滑雪时的行进速度,提高运动员成绩排名. 研究冰雪表面摩擦学,有助于认识冰雪表面水润滑机理,为设计高性能滑雪板和雪蜡材料提供相关的研究基础. 因此,本文作者从冰雪表面摩擦学开始,简要介绍冰雪表面水润滑机理及影响冰雪表面摩擦学性能的影响因素,如环境参数(运动环境的温度/湿度)、雪基参数(雪面硬度、密度,雪面温度/湿度、冰晶大小、雪面污染物)、滑雪板基底参数及雪蜡的使用等;着重介绍了滑雪运动必备的材料-滑雪板减阻蜡的作用和分类,含氟雪蜡对人员环境的危害,雪蜡的选择与打蜡方式对雪板减阻性能的影响以及国内外现有的冰雪摩擦测试装置. 最后,对我国现有冰雪摩擦学基础研究,冰雪运动摩擦学及雪蜡材料的应用开发研究提出了几点建议和期望.      

Microwave-hydrothermal synthesis and photocatalytic properties of biomass charcoal/TiO2 nanocomposites

Biomass charcoal-doped titanium dioxide (C/TiO₂) composites were proposed by microwave-hydrothermal and calcination method using tetrabutyl titanate as the titanium source and lignin as the carbon source. TiO₂ crystals with different morphologies could be successfully adsorbed onto the surface of biomass charcoal. These products were investigated by X-ray powder diffraction (XRD), scanning electron microscopy (SEM), thermogravimetric analysis (TG), derivative thermogravimetric (DTG), UV–vis diffuser flection spectroscopy (UV–vis), Fourier transform infrared spectroscopy (FT-IR), and Brunauer–Emmett–Teller (BET). The photocatalytic activities of the as-obtained composites were checked under visible light irradiation. The results showed that both the microwave-hydrothermal temperature and time played an important role in the microstructure and photocatalytic activity of the samples. The rapid microwave-hydrothermal with the thermal post-treatment provides a promising route for the fabrication of biomass charcoal-doped nanocomposites materials.     

An Improved Method for Testing Weak VOCs in Dry Plants with a Purge and Trap Concentrator Coupled to GC-MS

The purge and trap (P&T) technique was improved for measuring the release of organic compounds with weak volatility (weak VOCs) from dry plant materials. Using distilled water as a dispersant, the plant tissues were mulled and placed in the purge tube of a P&T concentrator. Then the sample-containing purge tube was heated to 80 °C with helium as the carrier gas, and the purged volatiles were preconcentrated in the trap prior to analysis with GC-MS. The VOCs in Chinese herbal medicinal plants Swertia tetraptera, Saussurea involucrate and S. lacostei, which had been stored dry for 1–2.5 years were assayed with this improved method and conventional P&T techniques. Our results show this new P&T method had great promise for determining the VOCs in dry plant materials. Using this new technique, we identified 38 weak VOCs with a large peak area from the dry samples. In contrast, less than five VOCs were detected by the conventional P&T method. So the improved heat-purge and trap system showed to be more efficient for measuring the release of the weak VOCs from dry plant materials.     

Comparative study between core-shell and interpenetrating network structure polyurethane/polyacrylate composite emulsions

Anionic aqueous polyurethane dispersion was prepared by using carboxyl acid group to make the polyurethane dispersible, and then nanograde core-shell and crosslinked IPN structure polyurethane/polyacrylate composite latex (PUA) were synthesized by soap-free emulsion polymerization method with polyurethane dispersion as seed. FTIR, DSC, dynamic light scattering, TEM, ESCA, TGA, electronic tensile machine were employed to investigate the structures and properties of the composite latex and their polymers. Meanwhile the core-shell composite PUA emulsion and the crosslinked IPN composite PUA emulsion were compared. The results showed that the particle morphology of PUA composite emulsion is inverted core-shell structure with polyacrylate as the core and with polyurethane as the shell. The morphology of the crosslinked PUA emulsion was multi-core structure. The surface in core-shell PUA contains rich PU phase. The phase structure of the crosslinked PUA is more uniform. Three transition temperatures are observed for the core-shell composite PUA, two transitions are observed for the film from the crosslinked PUA. The TGA curves of core-shell PUA and crosslinked PUA exhibit two stages, the first stage corresponds to the thermal decomposition of hard segments in seed polyurethane; the second stage corresponds to the decomposition of soft segments in PUA and decomposition of polyacrylate. With the increase of glycidyl methacrylate (GMA) amounts in PUA composite emulsions, the tensile strength of the PUA films as well as the average diameter of the PUA composite emulsion particles increase, the elongation at break of the PUA films decreases.     

High-temperature proton conductivity in acceptor-doped LaNbO4

The conductivity of acceptor-doped LaNbO₄ has been investigated in the temperature range 300 to 1200 °C as a function of the oxygen pressure and water vapor pressure by means of impedance spectroscopy and EMF measurements. The conductivity is predominantly ionic below 800 °C in air and for higher temperatures under reducing conditions. Protons are the major ionic charge carrier in the presence of water vapor. A maximum in proton conductivity of ∼ 0.001 S/cm was obtained at 950 °C in atmospheres containing ca 2% H₂O. At high temperatures (> 1000 °C) under oxidizing conditions, electron hole conduction prevails. The conductivity has been modeled assuming that oxygen vacancies and protons compensate the acceptor doping. Transport coefficients describing mobility of defects and thermodynamic constants for the incorporation of protons have been derived.     

Direct electrochemistry and electrocatalysis of horseradish peroxidase immobilized in Nafion-RTIL composite film

The composite film based on Nafion and hydrophobic room-temperature ionic liquid (RTIL) 1-butyl-3-methyl-imidazolium hexafluorophosphate ([bmim] PF₆) was explored. Here, Nafion was used as a binder to form Nafion-ionic liquids composite film and help [bmim] PF₆ effectively adhered on glassy carbon (GC) electrode. X-ray photoelectron spectroscopy (XPS), cyclic voltammtery (CV) and electrochemical impedance spectroscopy (EIS) were used to characterize this composite film, showing that the composite film can effectively adhere on the GC electrode surface through Nafion interacting with [bmim] PF₆ and GC electrode. Meanwhile, doping [bmim] PF₆ in Nafion can also effectively reduce the electron transfer resistance of Nafion. The composite film can be readily used as an immobilization matrix to entrap horseradish peroxidase (HRP). A pair of well-defined redox peaks of HRP was obtained at the HRP/Nafion-[bmim] PF₆ composite film-modified GC electrode through direct electron transfer between the protein and the underlying electrode. HRP can still retain its biological activity and enhance electrochemical reduction towards O₂ and H₂O₂. It is expected that this composite film may find more potential applications in biosensors and biocatalysis.