A modified warping operator based on BDRM theory in homogeneous shallow water

In this paper, a modified warping operator for homogeneous shallow water based on the Beam-Displacement Ray-Mode (BDRM) theory is presented. According to the BDRM theory, the contribution of the beam displacement and the time delay to the group velocity can be easily considered in a shallow water waveguide. A more accurate dispersion formula is derived by using the cycle distance formula to calculate the group velocity of normal modes. The derived dispersion formula can be applied to the homogeneous shallow water waveguide. Theoretically, the formula is related to the phase of the reflection coefficient and suitable for various bottom models. Furthermore, based on the derived dispersion relation, the modified warping operator is developed to obtain linear modal structures. For the Pekeris model, the formulae for the phase of the reflection coefficient are derived in this work. By taking account of the effect of the bottom attenuation on the reflection coefficient, the formula for the phase of the reflection coefficient including the bottom attenuation is obtained for the Pekeris model with a lossy bottom. Performance and accuracy of different formulae are evaluated and compared. The numerical simulations indicate that the derived dispersion formulae and the modified warping operator are more accurate.     

Rapid and selective determination of urinary lysozyme based on magnetic molecularly imprinted polymers extraction followed by chemiluminescence detection

A rapid, low cost and selective chemiluminescence method coupled with magnetic molecularly imprinted polymers extraction was developed to detect lysozyme in human urine samples. Compared with traditional solid-phase extraction, this method could achieve selective extraction for the lysozyme, avoid the time consuming elution from a column or centrifugation steps, and then showed great potential in the high-throughput screening of clinical samples. The parameters affecting the performance of extraction and chemiluminescence were investigated. Under optimal conditions, the whole analytical procedure was completed within 12 min and spiked recovery ranged from 90.1% to 103.7% (R.S.D.≤6.7%). The limit of quantitation was 5 ng mL(-1). Furthermore, the results obtained by the proposed method were linearly correlated to those by commercial lysozyme detection kit (r=0.9595). Finally, the validated method was used to measure the urinary lysozyme of renal disease patients and healthy controls. The results confirmed the reliability and practicality of the protocol and revealed a good perspective of this method for biological sample analysis.     

NO+ formation pathways in dissociation of N2O+ ions at the C2Σ+ state revealed from threshold photoelectron-photoion coincidence velocity imaging

Using the novel threshold photoelectron-photoion coincidence (TPEPICO) velocity imaging technique, the dissociative photoionization of N(2)O molecule via the C(2)Σ(+) ionic state has been investigated. Four fragment ions, NO(+), N(2)(+), O(+), and N(+), are observed, respectively, and the NO(+) and N(+) ions are always dominant in the whole excitation energy range of the C(2)Σ(+) ionic state. Subsequently, the TPEPICO three-dimensional time-sliced velocity images of NO(+) dissociated from the vibrational state-selected N(2)O(+)(C(2)Σ(+)) ions have been recorded. Thus the kinetic and internal energy distributions of the NO(+) fragments have been obtained directly as the bimodal distributions, suggesting that the NO(+) fragments are formed via both NO(+)(X(1)Σ(+)) + N((2)P) and NO(+)(X(1)Σ(+)) + N((2)D) dissociation channels. Almost the same vibrational population reversions are identified for both dissociation pathways. Interestingly, the obtained branching ratios of the two channels exhibit some dependence on the excited vibrational mode for N(2)O(+)(C(2)Σ(+)), in which the excited asymmetrical stretching potentially promotes dissociation possibility along the NO(+)(X(1)Σ(+)) + N((2)D) pathway. In addition, the measured anisotropic parameters of NO(+) are close to 0.5, indicating that the C(2)Σ(+) state of N(2)O(+) is fully predissociative, indeed, with a tendency of parallel dissociation, and therefore, the corresponding predissociation mechanisms for the N(2)O(+)(C(2)Σ(+)) ions are depicted.     

A partition function‐based weighting scheme in force field parameter development using ab initio calculation results in global configurational space

In force field parameter development using ab initio potential energy surfaces (PES) as target data, an important but often neglected matter is the lack of a weighting scheme with optimal discrimination power to fit the target data. Here, we developed a novel partition function‐based weighting scheme, which not only fits the target potential energies exponentially like the general Boltzmann weighting method, but also reduces the effect of fitting errors leading to overfitting. The van der Waals (vdW) parameters of benzene and propane were reparameterized by using the new weighting scheme to fit the high‐level ab initio PESs probed by a water molecule in global configurational space. The molecular simulation results indicate that the newly derived parameters are capable of reproducing experimental properties in a broader range of temperatures, which supports the partition function‐based weighting scheme. Our simulation results also suggest that structural properties are more sensitive to vdW parameters than partial atomic charge parameters in these systems although the electrostatic interactions are still important in energetic properties. As no prerequisite conditions are required, the partition function‐based weighting method may be applied in developing any types of force field parameters. © 2013 Wiley Periodicals, Inc.     

Novel Route to 2-Trifluoromethylated Benzofurans

A novel route for the synthesis of a variety of 2-trifluoromethylbenzofurans is reported. By selection of solvents, the key intermediates, 2-chloro-3,3,3-trifluoropropenyl phenyl acetates, were cyclized either to give 2-trifluoromethyl-substituted benzofurans or to yield trifluoromethyl modified o-alkynylphenols. The latter intermediates could also be cyclized to give 3-iodo-2-trifluoromethyl-substituted benzofurans.     

Flexible free-standing films morphology characterization: PVA/silica polymer network dispersed cholesteric liquid crystals films by sol-gel method

A novel flexible free-standing films of polyvinyl alcohol (PVA)/silica polymer network dispersed cholesteric liquid crystals (CLC) have been prepared by the sol-gel process. In the hydrolysis of silicon alkoxides tetraethoxysilane (TEOS) processes, the silica having -OH with the -OH groups on PVA formed polymer networks with Si-O-C bonds by dehydration. The cholesteric liquid crystals were incorporated into the networks. The free-standing films were obtained by the spin-coating method. In order to improve the compatibility and microstructure of the cholesteric liquid crystals with PVA/silica polymer networks, the amphiphilic compound of hexadecyl trimethyl ammonium bromide (HDTMA) was introduced into the forming film solutions. Effects of the different ratios of raw materials on the structure of films were investigated. The microscopic morphology of free-standing films and the uniform dispersion of CLCs in the films have been characterized by polarizing optical microscopy (POM), the field emission scanning electron microscope (FESEM), Fourier transform infrared (FT-IR) spectrometer and atomic force microscope (AFM). The free-standing films exhibiting excellent CLC droplets dispersion, mechanical stability, and good flexibility could be useful for flexible displays, switchable optical elements and smart windows.     

Cu-MgO/USY催化甘油氢解制丙二醇(英文)

以USY为载体制备了一系列不同Cu和MgO负载量的酸碱双功能催化剂Cu-MgO/USY用于甘油氢解制丙二醇反应,并采用X射线粉末衍射、透射电镜、傅里叶红外光谱、NH3程序升温脱附等手段对该催化剂进行了表征.结果表明,负载后的USY载体其Y沸石特征峰保持完整,且MgO的加入提高了Cu在载体表面的分散度.在200 oC,3.5 MPa H2下反应10 h以及6%催化剂0.2Cu-MgO/USY(0.2 g Cu与1.0 g MgO负载于1.0 g USY上面)用量的条件下,甘油转化率达到83.6%,1,2-丙二醇及1,3-丙二醇的选择性分别为40%和19.4%.     

Quantum dots co-sensitized solar cells: a new assembly process of CdS/CdSe linked to mesoscopic TiO2-nano-SiO2 hybrid film

A green and simple method was found to prepare CdS/CdSe co-sensitized photoelectrodes for the quantum dots sensitized solar cells application. All the assembly processes of CdS and CdSe quantum dots (QDs) were carried out in aqueous solution. CdS and CdSe QDs were sequentially assembled onto TiO₂-nano-SiO₂ hybrid film by two steps. Firstly, CdS QDs were deposited in situ over TiO₂-nano-SiO₂ hybrid film by the successive ionic layer adsorption and reaction (SILAR) process in water. Secondly, using 3-mercaptopropionic acid (3-MPA) as a linker molecule, the pre-prepared colloidal CdSe QDs (~3.0 nm) dissolved in water was linked onto the TiO₂-nano-SiO₂ hybrid film by the self-assembled monolayer technique with the mode of dropwise. The mode is simple and advantageous to saving materials and time. The results show that the photovoltaic performance of the cells is enhanced with the increase of SILAR cycles for TiO₂-nano-SiO₂/CdS photoelectrode. The power conversion efficiency of 2.15 % was achieved using the co-sensitization photoelectrode prepared by using 6 SILAR cycles of CdS plus CdSe (TiO₂-nano-SiO₂/CdS(6)/CdSe) under the illumination of one sun (AM1.5, 100 mW/cm²).     

Construction of a new one-dimensional Hg(II) coordination polymer [Hg4(Chbz)4(4,4′-Bipy)2(NO3)4 · H2O] n involving in situ chlorobenzene synthesis

A new 1D Hg(II) coordination polymer, [Hg₄(Chbz)₄(4,4′-Bipy)₂(NO₃)₄ · H₂O] _n (I) (Chbz = 2-chlorophenyl, 4,4′-Bipy = 4,4′-bipyridine), has been synthesized by the in situ synthesis of 2-chlorophenyl from the reaction of 2-chlorobenzoic acid, 4,4′-Bipy and mercury salt under hydrothermal conditions and characterized by elemental analysis, IR, TGA and single-crystal X-ray diffraction. Complex I exhibits an interesting 1D infinite zigzag polymeric chain along the x axis. The photoluminescent measurements reveal that complex I exhibits fluorescent emission in the solid state at room temperature.     

无水AlCl_3催化PVC/PS反应性增容的研究

以无水AlCl3为催化剂,通过聚氯乙烯(PVC)与聚苯乙烯(PS)之间Friedel-Crafts反应,实现了PVC/PS共混体系的反应性增容,使PVC与PS熔融共混温度由160℃降为140℃;通过预碾磨和加入苯乙烯(St)的方法,提高材料韧性,制备了综合力学性能良好的PVC/PS合金材料.应用FTIR、DSC、SEM和力学性能测试等手段表征了合金材料的结构与性能.结果表明,FTIR出现了1943和838 cm-12个苯环对位被取代的特征吸收峰;DSC在89℃出现了玻璃化转变;SEM证明PVC/PS两相界面粘接性随AlCl3、St的加入越来越好.在PS、AlCl3和St的质量分数分别为6%,0.6%和9%时,实现了对PVC的增强增韧.合金拉伸强度达到60.54MPa,比PVC的49.35 MPa提高了22.7%;缺口冲击强度达到5.3 kJ/m2,比PVC的3.9 kJ/m2提高了35.9%.