标量湍流的能量传输特性

应用直接数值模拟数据,从标量湍流传输的三波关系出发,进行湍流及标量湍流传输谱的多尺度分析,研究不同尺度间的能量传输性质,证实标量能量的传输与湍动能传输具有不同性质,大尺度速度脉动对标量传输有较大贡献,尤其是与标量小尺度脉动的相互作用,使标量模拟需要有比速度场更高的网格分辨率;并发现标量湍流的能量传输具有明显的非局部性;另外,定义了能量传输系数,发现在相同的Re数和Pe数条件下,标量湍流的对流惯性较速度脉动的惯性子区宽.     

Substituent effects of phthalimide‐based nucleoside analogs on binding a CG Watson–Crick base pair

Five differently substituted phthalimide nucleosides were studied by NMR spectroscopic techniques for their ability to recognize and bind a cytosine–guanosine (CG) Watson–Crick base pair in CD₂Cl₂. Whereas only rather weak binding was observed for analogs with an amino, acetamido, or benzamido substituent, strong binding was observed with the analogs carrying an ureido and n‐butyl ureido residue. 2D NOE measurements at low temperatures confirm the proposed binding mode for the high‐affinity ligands but indicate binding interactions for the weakly bound analogs different from the expected geometry. Copyright © 2007 John Wiley & Sons, Ltd.     

以芳香硫醚为桥链的三体化合物的荧光分子开关性能

将一些发色团分子组装成具有特定功能的分子器件,是近年来随超分子化学和分子信息科学兴起而十分活跃的领域［１］,其中具有逻辑功能的光控开关器件是下一代分子计算机的核心,它们可在分子水平实现信息的存储和数据的处理、传输［２］．国内外这方面的研究主要有顺反异...     

The microstructure determination of ethylene‐styrene‐propylene terpolymers at triad level by high‐temperature two‐dimensional NMR spectra

To further extend temperature range of application and low temperature performance of the ethylene‐styrene copolymers, a series of poly(ethylene‐styrene‐propylene) samples with varying monomer compositions and relatively low glass‐transition temperatures (T_g = −28 – 22 °C) were synthesized by Me₂Si(Me₄Cp)(N‐t‐Bu)TiCl2/MMAO system. Since the ¹³C NMR spectra of the terpolymers were complex and some new resonances were present, 2D‐¹H/¹³C heteronuclear single quantum coherence and heteronuclear multiple bond correlation experiments were conducted. A complete ¹³C NMR characterization of these terpolymers was performed qualitatively and quantitatively, including chemical shifts, triad sequence distributions, and monomer average sequence lengths. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2018 , 56, 340–350     

二维超音速边界层中三波共振和二次失稳机制的数值模拟研究

通过直接数值模拟的方法,探讨在超音速边界层的转捩问题中,是否存在和不可压缩流情况相似的产生亚谐波的机制．结果表明,三波共振和二次失稳这两种机制都存在．讨论了这两种机制在层流至湍流的转捩中的重要性是否的确很大的问题．     

Novel method for the synthesis of functionalized tetrathiafulvalenes, an acceptor-donor-acceptor molecule comprising of two o-quinone moieties linked by a TTF bridge

In search of a synthesis of o-quinone-tetrathiafulvalene-o-quinone triads a novel facile route was developed. Sodium tetrathiooxalate was for the first time used as a synthon in functionalized TTF preparation. The main purpose of this work was to construct an organic compound, which on the one hand possesses a redox-amphotericity, and on the other hand can act as a bridging ligand in construction of linear, 2D and 3D assemblies. Properties of new acceptor-donor-acceptor ligand in respect to application as a building block for the molecular devices have been investigated.     

A model study of the efficiency of the Asp–His–Ser triad

The observation of the Asp–His–Ser triad (Asp: aspartate, His: histidine, Ser: serine) triad both in mammalian and bacterial proteases suggests a special efficiency. A series of B3LYP/D95*(d,p) calculations on various [X–H^βY]^? dyads (as part of the [X–H^βY–H^αAc]^? model triad, HAc: acetic acid) made from eight different anions X^? and 15 different coupling elements H^βY was done to analyze the molecular origin of this efficiency. The X^? anion acts merely as an electron density donor independent of its chemical nature, and the evolutionary selection of Asp for the catalytic triad therefore seems to be caused by the pH of the triads environment. As the linking proton H^β moves from Y^? to X^?, electron density is effectively moved from X^? to Y^? thereby increasing the proton affinity (PA) of the [X–HY]^? dyad, which finally leads to the deprotonization of the HAc molecule. The degree to which the position of H^α controls the PA is dominatly determined by the coupling element HY. The model calculations indicate that 4‐methyl‐1H‐imidazole (HMim) is a very efficient coupling element, which suggest that the evolutionary convergence to the Asp–His–Ser is not only controlled by the ready availability of the imidazole motive in His but also by its high efficiency. © 2010 Wiley Periodicals, Inc. J Comput Chem, 2010     

Solid-State Near-Infrared Circularly Polarized Luminescence from Chiral YbIII-Single-Molecule Magnet

A field-induced chiral Yb^III Single-Molecule Magnet (SMM) displayed an unprecedented near-infrared circularly polarized luminescence (NIR-CPL) in the solid-state. The bridging bis(1,10-phenantro[5,6b])tetrathiafulvalene triad ( L ) allowed an efficient sensitization of the NIR ²F_5/2→²F_7/2 emission while the NIR-CPL is associated to the f-f transitions of the Yb^III ion bearing chiral β-diketonate derived-camphorate ancillary ligands.     

Phototoxicity of some novel porphyrin hybrids against the human leukemic cell line TF-1

Photodynamic induced cytotoxicity by porphyrin-DNA cross linker/intercalator hybrid diads and triads has been studied on the human leukemic cell line TF-1. Cells were incubated for 1 to 4 h with these new photosensitizers and irradiated with white light. Cell survival was assessed by the propidium iodide staining, using flow cytometry analysis. A comparison of the dark and light cell survival factor values suggests that irradiation has a significant effect on the toxicity at low concentrations for the porphyrin-chlorambucil diad and to a lesser extent at high concentrations for the porphyrin-acridone diad, the porphyrin-acridine diad and the porphyrin-cholic acid-chlorambucil triad. While the intrinsic antileukemic (via DNA cross-linking) activity of the chlorambucil moiety and the structural details may be responsible for the photoenhancement of the toxicity, the presence of acridine or acridone which are avid intercalators of DNA, is responsible for a similar effect seen for diads.     

NUMERICAL STUDY FOR RESONANT TRIAD INTERACTION AND SECONDARY INSTABILITY IN TWO-DIMENSIONAL SUPERSONIC BOUNDARY LAYER

By direct numerical simulation, a supersonic boundary layer was studied to see whether the mechanism for the generation of sub-harmonic waves, similar to those for the incompressible flows, existed in the process of laminar-turbulent transition. The results showed that mechanisms of both resonant triad and secondary instability did exist. Discussions were made on whether these two mechanisms are really important in laminarturbulent transition.