稳定分层湍流中逆梯度输运的关联分析研究

本文采用关联分析方法研究了稳定温度分层湍流中的结构特性、输运特性，以及热量、动量逆梯度输运现象的尺度效应及其参数演化．首先采用大涡模拟方法对稳定分层湍流中的结构特性和输运特性进行了分析，将逆梯度输运发生的时间尺度作为已知条件，结合关联量分析方法在波数空间中的解析解，对逆梯度输运现象的尺度效应进行了分析研究．结果发现，稳定分层强度较大的流动中发生垂向热量及动量逆梯度输运现象，发生的结构尺度与关联分析所发现垂向热量、动量逆梯度输运的波数形成了呼应．随着分层强度增加，热量、动量的输运强度均受抑制，与逆梯度输运关联的流场结构尺度减小，同样的效应也发生在流场结构向下游演化的过程中．     

Functional Binding Surface of a β‐Hairpin VEGF Receptor Targeting Peptide Determined by NMR Spectroscopy in Living Cells

In this study, the functional interaction of HPLW peptide with VEGFR2 (Vascular Endothelial Growth Factor Receptor 2) was determined by using fast ¹⁵N‐edited NMR spectroscopic experiments. To this aim, ¹⁵N uniformly labelled HPLW has been added to Porcine Aortic Endothelial Cells. The acquisition of isotope‐edited NMR spectroscopic experiments, including ¹⁵N relaxation measurements, allowed a precise characterization of the in‐cell HPLW epitope recognized by VEGFR2.     

Te溶剂Bridgman法CdMnTe晶体核辐射探测器的制备和表征

碲锰镉(CdMnTe)作为性能优异的室温核辐射探测器材料,可用于环境监测和工业无损检测领域。本文中采用Te溶剂Bridgman法生长In掺杂Cd_0.9Mn_0.1Te晶体,制备成10 mm×10 mm×2 mm大小的室温单平面探测器,研究了该探测器对²⁴¹Am@59.5 keV γ射线源的能谱响应。通过表征红外透过率、电阻率以及探测器能谱响应等参数,综合评定了探测器用CdMnTe晶体的质量、电学和探测器性能。结果表明,晶片的红外透过率均在55%以上,最好可达到60%。采用湿法钝化,100 V偏压下的漏电流由钝化前的9.48 nA降为钝化后的7.90 nA,钝化后的电阻率为2.832×10¹⁰ Ω·cm。在-400 V反向偏压下,CdMnTe探测器对²⁴¹Am@59.5 keV γ射线源的能量分辨率在钝化前后分别为13.53%和12.51%,钝化后的电子迁移率寿命积为1.049×10^-3 cm²/V。研究了探测器的能量分辨率随电压的变化特性,当偏压≤400 V时,探测器的能量分辨率主要由载流子的收集效率决定,而当偏压>400 V时,能量分辨率由漏电流决定。本文研究结果表明,Te溶剂Bridgman法生长的CdMnTe晶体质量较好,电阻率和电子迁移率寿命积满足探测器制备需求。     

基于科赫曲线分形结构太赫兹带通滤波器

太赫兹滤波器是太赫兹通信、太赫兹成像和太赫兹检测等太赫兹应用系统中不可或缺的功能器件。按照不同的分类方式,滤波器有不同的种类,常见的按照选频功能可分为高通滤波器、低通滤波器、带阻滤波器和带通滤波器。为了实现在太赫兹波段的滤波效果,世界各地的研究人员利用不同的结构、材料和控制方式实现了功能各异的太赫兹滤波器,但是考虑到设计的器件要应用到太赫兹系统中,成本低廉、结构简单、性能优越的太赫兹滤波器一直是研究人员的追求。分形概念自提出以来在很多研究领域都有了快速发展,但是在太赫兹波段的应用还不是很常见,特别是应用于太赫兹功能器件的设计。引入分形中科赫曲线的概念设计并制备了一种新型的太赫兹带通滤波器,该滤波器是在金属薄膜上刻蚀出科赫曲线分形结构,当太赫兹波垂直入射到该滤波器时候实现了在太赫兹波段的窄带滤波。在滤波器的设计过程中,追求理论与实验相结合,首先在电磁仿真软件中建立科赫曲线分形结构滤波器模型进行计算,探究分形结构应用于太赫兹波段进行滤波的可行性,在进行多次计算之后得到优化后的尺寸和结构,然后根据优化后的尺寸加工出科赫曲线分形结构太赫兹滤波器样品,并且将样品放在太赫兹时域光谱系统中进行实验测量,得到实验数据后与仿真结果进行比较。在仿真中利用了时域有限差分法模拟科赫曲线分形结构太赫兹带通滤波器的传输特性,优化后的仿真结果表明:滤波器的谐振频率为0.715 THz,透射系数能够达到0.92,-3 dB带宽为21.9 GHz,将仿真得到的散射参数进行S参数反演得到了太赫兹滤波器样品的电磁参数,这在理论上分析了太赫兹波在谐振点处产生透射增强的原因。利用飞秒激光微加工系统制备了尺寸优化后的科赫曲线分形结构太赫兹带通滤波器样品,然后使用太赫兹时域光谱系统对样品的传输特性进行测试,对实验得到的时域数据进行快速傅里叶变换之后得到频域数据,再把频域数据进行归一化处理后与之前的电磁仿真结果进行对比,发现实验测得的结果与电磁软件仿真得到的结果较为吻合。     

Near-Ultraviolet Circular Dichroism and Two-Dimensional Spectroscopy of Polypeptides

A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper insights into biophysical and simulation studies of protein dynamics and folding. In contrast to intense bands in the far-ultraviolet, near-UV bands are much weaker and have been challenging to compute theoretically. We report some advances in the accuracy of calculations in the near-UV, which were realised through the consideration of the vibrational structure of the electronic transitions of aromatic side chains.     

Dynamic Interactions in Synthetic Receptors: A Guest Exchange Saturation Transfer Study

The accumulated knowledge regarding molecular architectures is based on established, reliable, and accessible analytical tools that provide robust structural and functional information on assemblies. However, both the dynamicity and low population of noncovalently interacting moieties within studied molecular systems limit the efficiency and accuracy of traditional methods. Herein, the use of a saturation transfer-based NMR approach to study the dynamic binding characteristics of an anion to a series of synthetic receptors derived from bambusuril macrocycles is demonstrated. The exchange rates of BF₄⁻ are mediated by the side chains on the receptor (100 s⁻¹<k_ex<5000 s⁻¹), which play a critical role in receptor-anion binding dynamics. The signal amplification obtained with this approach allows for the identification of different types of intermolecular interactions between the receptor and the anion, something that could not have been detected by techniques hitherto used to study molecular assemblies. These findings, which are supported by a computational molecular dynamic study, demonstrate the uniqueness and added value of this NMR method.     

Reactions of quinones with some amino alcohols,thiols and a UV-Vis study

Abstract

In the present study, the reactions of 2,3-dichloro-1,4-naphthoquinone (DCNQ) with amino-1,2-propanediol and some thiols were investigated. Novel N-, N,S-, and S,O- substituted derivatives were obtained and the structures of all compounds were characterized by spectroscopic methods (FT-IR, ¹H NMR, ¹³ Baker, R. A.; Tatum, J. H.; Nemec, S. Antimicrobial Activity of Naphthoquinones from Fusaria. Mycopathologia 1990, 111, 9–15. DOI: 10.1007/BF02277294.[Crossref], [PubMed], [Web of Science ®] , [Google Scholar]C NMR, Mass spectroscopy) and microanalysis. The absorption behaviors of novel compounds were also investigated with UV-Vis spectroscopy in different solvents, such as ethanol, tetrahydrofuran and chloroform.     

Fluorescence properties of riboflavin-functionalized mesoporous silica SBA-15 and riboflavin solutions in presence of different metal and organic cations

Riboflavin was covalently linked to mesoporous SBA-15 silica surface via grafting technique. Then fluorescence properties of the system obtained were analyzed in the presence of several metal and organic cations. Both quenching and strengthening of fluorescence as well as significant changes in the maximum fluorescence wavelength were observed. The results were compared with absorption and fluorescence data obtained for riboflavin water solutions.     

Thermally induced solid-state transformation of cimetidine. A multi-spectroscopic/chemometrics determination of the kinetics of the process and structural elucidation of one of the products as a stable N3-enamino tautomer

Exposure of cimetidine (CIM) to dry heat (160–180 °C) afforded, upon cooling, a glassy solid containing new and hitherto unknown products. The kinetics of this process was studied by a second order chemometrics-assisted multi-spectroscopic approach. Proton and carbon-13 nuclear magnetic resonance (NMR), as well as ultraviolet and infrared spectroscopic data were jointly used, whereas multivariate curve resolution with alternating least squares (MCR-ALS) was employed as the chemometrics method to extract process information. It was established that drug degradation follows a first order kinetics.