Ab initio study on the mechanism of reaction HNCO+NH2

Ab initio UMP2 and UQCISD(T) calculations, with 6-311G** basis sets, were performed for the titled reactions. The results show that the reactions have two product channels: NH₂+ HNCO?NH₃+NCO (1) and NH₂+HNCO?N₂H₃+CO (2), where reaction (1) is a hydrogen abstraction reaction via an H-bonded complex (HBC), lowering the energy by 32.48 kJ/mol relative to reactants. The calculated QCISD(T)//MP2(full) energy barrier is 29.04 kJ/mol, which is in excellent accordance with the experimental value of 29.09 kJ/mol. In the range of reaction temperature 2300–2700 K, transition theory rate constant for reaction (1) is 1.68×10¹¹–3.29×10¹¹ mL·mol^-1·s^-1, which is close to the experimental one of 5.0×10¹¹mL·mol^-1·s^-1or less. However, reaction (2) is a stepwise reaction proceeding via two orientation modes,cis andtrans, and the energy barriers for the rate-control step at our best calculations are 92.79 kJ/mol (forcis-mode) and 147.43 kJ/mol (fortrans-mode), respectively, which is much higher than reaction (1). So reaction (1) is the main channel for the titled reaction.     

STUDY ON THE NON-COVALENT INTERACTION OF APIGENIN MOLECULARLY IMPRINTED POLYMERS BY SPECTROMETRY

The non-covalent interaction between aPigenin （API） and different functional monomers （α-methylacrylic acid （MAA）, acrylamide （AM）, 2-vinylpyridine （2-Vpy） and combined functional monomers （AM/2-Vpy）） was determined by UV spectrometry, and a series of apigenin molecularly imprinted polymers （API-MIPs） was synthesized with different functional monomers through molecular imprinting technology. The relationship between the non-covalent interaction of template/functional monomer and absorption of MIPs also was studied. The results showed that the order of the strength of the non-covalent interaction between API and different functional monomers in tetrahydrofuran （THF） is as follows： 2-Vpy〉 AM/2-Vpy〉AM〉MAA, which is positive correlation to the absorption capability of corresponding MIPs, and 2-Vpy is the optimum functional monomer among the used monomer for preparing API- MIPs.     

A Selective Release System Based on Dual‐Drug‐Loaded Mesoporous Silica for Nanoparticle‐Assisted Combination Therapy

A selective release system was demonstrated with a dual‐cargo loaded MSNs. When stimulated by different signals (UV or H⁺), this system could selectively release different kinds of cargoes individually. Furthermore, this system has been used to provide a combination of chemotherapy and biotherapy for cancer treatment. This controlled release system could be an important step in the development of more effective and sophisticated nanomedicine and nanodevices, due to the possibility of selective release of a complex multi‐drug.     

808nmInGaAsP／InGaP／GaAs激光器列阵

研制出３０个单元的ＩｎＧＡａＳｐ／ＩｎＧａＰ／ＧａＡｓ分别限制双异质结单量子阱激光器列阵,器件外微分量子效率达７８％,发向波长８０８ｎｍ,准连续输出的光功率达２７Ｗ。     

一种蓝色聚合物激光材料

聚合物作为一种有机发光材料,由于在平板显示和光电子器件中的良好应用前景而受到广泛研究［１～２］．近年来,一个重要进展是在聚合物中观测到了受激发射（简称Ｐｏｌｙ－ｍｅｒ激光）现象［３～６］．Ｐｏｌｙｍｅｒ激光最早是在溶液中实现的［３～４］．作为一种新型...     

Boundary coupled dual-equation numerical simulation on mass transfer in the Process of laser cladding

The coupled numerical simulation on fluid flow, heat transfer, and mass transfer in the process of laser cladding is undertaken on the basis of the continuum model.In the simulation of mass transfer in the laser molten pool, the concentration distribution in the regions on different sides of the interface between cladding layer and substrate is calculated separately and coupled at the co-boundary.The non-equilibrium solute partition coefficient is obtained from equilibrium solute partition coefficient according to the Sobolev model.By using the developed software which is based on the commercial software PHOENICS 1.4, the distribution of Fe in laser molten pool in an experiment of cladding Stellite 6 on 12CrMoV is calculated.The obtained results well coincide with the experimental ones.     

特殊IC板引脚焊点缺陷检测中景深的研究

检测具有特殊空间结构的IC板引脚焊点缺陷时,相机镜头相对于引脚平面会有一定的倾斜角度,在特定的范围内获取图像清晰,超过此范围图像出现离焦模糊。针对此问题进行了研究,建立了景深的数学模型,推导出合理拍摄角度的公式,并通过实验进行了分析和验证。     

“悖论型”习题教学的实践与分析

1问题的提出 习题教学是物理教学整个过程的重要环节.习题课无论是现在的新课程改革,乃至今后,都是物理教学中不可回避的一种课型.     

Coulomb forces on DNA polymers in charged fluidic nanoslits

We investigate the repulsive electrostatic interactions between a DNA polyelectrolyte and the charged walls of a fluidic nanoslit. The scaling of the DNA coil size with the physical slit height revealed electrostatic depletion regions that reduced the effective slit height. These regions exceeded the Debye screening length of the buffer, λ(D)(buffer), and saturated at ≈ 50 nm when λ(D)(buffer) reached 10 nm. We explain these results by modeling a semiflexible charged rod near a charged wall and the electrostatic screening by the polyelectrolyte. These results demonstrate the surprisingly long range over which a nanofluidic device can exert field-effect control over confined molecules.