Solid phase synthesis of benzamidine-derived sulfonamide libraries

Using solid phase synthesis, a library has been constructed of benzamidine-derived sulfonamides which have strong inhibitory activity against blood coagulant thrombin. The library compounds were obtained in good yield and high purity. This revised version was published online in August 2006 with corrections to the Cover Date.     

溴氯甲烷分子最高占有轨道的电子动量谱学研究

本文首次报道了溴氯甲烷(CH2BrCl)分子在电子入射能为1200 eV 束缚能时价壳层的电离能谱和最高占有轨道的电子动量分布.实验结果与Hartree-Fock(HF)方法和密度泛函理论(DFT)计算进行了比较,表明大基组的密度泛函理论与实验符合较好.     

Optimal poroelastic layer sequencing for sound transmission loss maximization by topology optimization method

Optimal layer sequencing of a multilayered acoustical foam is solved to maximize its sound transmission loss. A foam consisting of air and poroelastic layers can be optimized when a limited amount of a poroelastic material is allowed. By formulating the sound transmission loss maximization problem as a one-dimensional topology optimization problem, optimal layer sequencing and thickness were systematically found for several single and ranges of frequencies. For optimization, the transmission losses of air and poroelastic layers were calculated by the transfer matrix derived from Biot's theory. By interpolating five intrinsic parameters among several poroelastic material parameters, distinct air-poroelastic layer distributions were obtained; no filtering or postprocessing was necessary. The optimized foam layouts by the proposed method were shown to differ depending on the frequency bands of interest.     

DSAZn与槲皮素的配位结合及对槲皮素的高灵敏度检测

槲皮素为天然黄酮类化合物,可用于高血压、高血脂、心血管疾病、癌症等的预防和治疗;槲皮素的定量检测在生物化学、临床医学等领域尤为重要。利用分子荧光物质(DSAZn)的聚集诱导发光现象(AIE),通过配位作用识别靶标分子槲皮素,结合激发态电子转移原理,提出了一种AIE型荧光分子对槲皮素的高灵敏度、高选择性检测方法。实验研究了pH 7.0的PBS缓冲液中DSAZn的荧光随着五种药物分子（槲皮素、淫羊藿素、异鼠李素、芦丁、多巴胺）加入后的变化情况。采用荧光分光光度计,以415 nm为激发波长,扫描435~680 nm的荧光发射光谱。采用紫外分光光度计,扫描DSAZn 250~750 nm的紫外吸收光谱。紫外检测表明中药分子槲皮素可以与AIE荧光探针形成复合物,因此加入槲皮素后AIE探针的荧光被静态猝灭。荧光检测表明五种药物分子对荧光探针的猝灭强弱有明显差异,槲皮素与DSAZn结合常数为1.34×107 L·mol-1,比其他四种药物分子和DSAZn的结合常数高出一个数量级,显示出DSAZn对槲皮素具有较好的选择性。槲皮素的检测限为3.07 nmol·L-1,低于诸多文献已报道的参考值,表明DSAZn对槲皮素的识别具有较高的灵敏度。由荧光滴定光谱和荧光滴定曲线得到槲皮素对DSAZn的滴定方程为：y=0.013 4x-0.294 82,槲皮素浓度在0~5 μmol·L-1范围内线性关系良好,线性相关系数r=0.994 3。由此构建出一种AIE型荧光分子对槲皮素的高选择性、高灵敏度检测方法,该方法操作简便、重复性好,为具有相似结构药物的检测提供了新的研究思路。     

基于连续光谱法联合测定NH3-N、COD方法研究

针对地表水中Ⅰ—Ⅴ类水域、地下水、工业废水对氨氮及化学需氧量准确快速联合测定的需求,融合光谱分析法中的连续光谱法与顺序注射技术（SIA）,基于地表水国家检测标准,以氨态氮（NH₃-N）、化学需氧量（COD）原位水质参数为检测对象,设计了一种小型微量原位水质NH₃-N、COD高效快速检测仪。该系统主要依据自主设计的基于紫外灯照射消解与加热密闭消解方法同时进行的消解池结构以及基于光谱扫描设计的的检测池结构,达到快速消解稳定检测的目的。同时系统基于分光光度法优化了检测流程,测定开始COD消解的同时,待检测池中的NH₃-N指数显色后的配位化合物进行光谱扫描测定,消解后,进行COD的测定,整个检测过程相比国标检测法缩短至少60 min,可以实现25min内自动完成NH₃-N及COD的测定,大大节约时间成本。绘制经光谱扫描显色反应后配位化合物的吸光度与连续波长曲线可得：NH₃-N、COD分别于690和445 nm处具有明显吸收峰,经读取峰的吸光度值,采用最小二乘法分别建立NH₃-N、COD回归建模,拟合回归方程并计算相关系数,绘制相应参数的吸光度-浓度工作曲线。实验结果表明：在0~2 mg·L-1浓度范围内,NH₃-N标准工作曲线相关系数r≥0.998 7,且浓度与吸光度成正相关。重复性相对标准偏差为1.36%~1.68%,加标回收率为97%~102%;在0~50 mg·L-1浓度范围内,COD标准工作曲线相关系数r≥0.997 8,浓度与吸光度呈负相关。重复性相对标准偏差为2.14%~2.48%,加标回收率为97.6%~102.95%。系统的测定结果准确、直线性与稳定性良好,具有较高的可行性与可靠性。基于SIA与连续光谱法联合测定NH₃-N、COD的方法研究,为拓宽光谱法在水质快速检测领域的应用、提高检测效率等方面的研究具有重大价值。     

Insights into the nature of X(3872) through B meson decays

We study the \begin{document}$ B_{c,u,d}\to X(3872)P $\end{document} decays in the perturbative QCD (PQCD) approach, involving the puzzling resonance \begin{document}$ X(3872) $\end{document}, where P represents a light pseudoscalar meson (K or π). Assuming \begin{document}$ X(3872) $\end{document} to be a \begin{document}$ 1^{++} $\end{document} charmonium state, we obtain the following results. (a) The branching ratios of the \begin{document}$ B^+_c\to X(3872)\pi^+ $\end{document} and \begin{document}$ B^+_c\to X(3872) K^+ $\end{document} decays are consistent with the results predicted by the covariant light-front approach within errors; however, they are larger than those given by the generalized factorization approach. (b) The branching ratio of the \begin{document}$ B^+\to X(3872)K^+ $\end{document} decay is predicted as \begin{document}$ (3.8^{+1.1}_{-1.0})\times10^{-4} $\end{document}, which is smaller than the previous PQCD calculation result but still slightly larger than the upper limits set by Belle and BaBar. Hence, we suggest that the\begin{document}$ B^{0,+}\to X(3872)K^{0,+} $\end{document} decays should be precisely measured by the LHCb and Belle II experiments to help probe the inner structure of \begin{document}$ X(3872) $\end{document}. (c) Compared with the \begin{document}$ B_{u,d}\to X(3872)K $\end{document}decays, the \begin{document}$ B_{u,d}\to X(3872)\pi $\end{document} decays have significantly smaller branching ratios, which drop to values as low as \begin{document}$ 10^{-6} $\end{document}. (d) The direct CP violations of these considered decays are small (\begin{document}$ 10^{-3}\sim 10^{-2} $\end{document}) because the penguin contributions are loop suppressed compared to the tree contributions. The mixing-induced CP violation of the \begin{document}$ B\to X(3872)K^0_S $\end{document} decay is highly consistent with the current world average value \begin{document}$ \sin2\beta=(69.9\pm1.7)$\end{document}%. Experimentally testing the results for the branching ratios and CP violations, including the implicit \begin{document}$S U(3)$\end{document} and isospin symmetries of these decays, helps probe the nature of \begin{document}$ X(3872) $\end{document}.     

局部荷载作用下网架结构的拟夹层板分析法

把正交正放类网架结构简化为构造上正交异性的夹层板，采用考虑剪切变形的具有三个广义位移的平板弯曲理论来分析，给出了网架结构在局部荷载作用下的内力、位移解析计算公式，并用有限元方法进行了验证．     

定态火焰在可燃预混气中产生的压力波

火焰在可燃预混气中传播时，在火焰面前方产生一道压力波。忽略点火及火焰的初期加速，仅考虑火焰达到稳定传播速度的情况。用Ｏｐｅｎｈｅｉｍ自相似解分析流场，得到相应的控制方程及定解条体；用自适应步长的四阶Ｒｕｎｇｅ－Ｋｕｔｔａ法对方程积分，讨论了流场压力波结构及弱激波近似声波解；认为火焰为间断面，能量释放在火焰面后瞬时完成。利用火焰面两侧的能量关系，得到了火焰位置、燃速及对应Ｃ－Ｊ条件的火焰位置、Ｃ－Ｊ燃速。     

MACRO AND MICROSCOPIC PARAMETER MAPPING RELATIONSHIP FOR RED SANDSTONE 1)

颗粒流离散元软件PFC2D在岩土工程中的应用十分广泛,存在的主要问题是如何标定其细观参数,目前大多使用"试凑法",此方法的缺点在于工作量大、效率低等,本文提出以反向传播算法(back propagation,BP)神经网络的方式代替此方法,利用PFC2D 内置的FISH 以及Python 语言对其进行二次开发,使之自动运行并获取40组宏细观参数样本。结果表明：BP神经网络可以快速准确地建立宏细观参数映射关系,误差均保持在0.01 以内,模拟得到的应力--应变曲线与室内试验曲线高度吻合,且无需大量的数据样本便可创建网络,效率较高;另外,经验证本文选用的平直节理模型,可以有效地解决平行粘结模型UCS/TS值偏小问题,确定平直节理模型可以更好地模拟岩石。     

近场波动模拟的一种应力人工边界

采用平面波和远场散射波混合透射，引入无限介质线弹性本构关系建立了一种应力人工 边界条件. 其优点在于边界结点反应与内部有限元结点反应采用相同的积分格式计算，有限 元积分方法稳定时不存在人工边界失稳问题. 数值算例表明：边界精度高于现有黏性边 界、黏弹性人工边界，以及一、二阶透射人工边界.