The search for a new model structure of β-Factor XIIa

We present the search for a new model of -factor XIIa, a blood coagulation enzyme, with an unknown experimental 3D-structure. We decided to build not one but three different models using different homologous proteins as well as different techniques and different modellers. Additional studies, including extensive molecular dynamics simulations on the solvated state, allowed us to draw several conclusions concerning homology modelling, in general, and -factor XIIa, in particular.     

Sterically Demanding AgI and CuI N-Heterocyclic Carbene Complexes: Synthesis,Structures, Steric Parameters,and Catalytic Activity

The synthesis and full characterization of new air-stable Ag^I and Cu^I complexes bearing structurally bulky expanded-ring N-heterocyclic carbene (erNHC) ligands is presented. The condensation of protonated NHC salts with Ag₂O afforded a collection of Ag^I complexes, and their first use as ligand transfer reagents led to novel isostructural Cu^I or Au^I complexes. In situ deprotonation of the NHC salts in the presence of a copper(I) source, provides a library of new Cu^I complexes. The solid-state structures feature large N-C_NHC-N angles (118–128°) and almost identical angles between the aryl groups on the nitrogen atoms and the plane of the N-C-N unit of the carbene (i.e. torsion angles close to 0°). Among the steric parameters, the percent buried volume (%V_bur) values span easily in the 50–57 % range, and that one of (9-Dipp)CuBr complex (%V_bur=57.5) overcomes to other known erNHC–metal complexes reported to date. Preliminary catalytic experiments in the copper-catalyzed coupling between N-tosylhydrazone and phenylacetylene, afforded 76–93 % product at the 0.5–2.5 mol % catalyst loading, proving the stability of Cu^I erNHC complexes at elevated temperatures (100 °C).     

掩埋式多模干涉型分束器的反射性能

通过束传播方法(BPM)模拟了SiO2基掩埋式波导结构多模干涉(MMI)型分束器的反射性能,模拟结果表明,MMI工作在分束模式时存在最优的多模干涉长度实现最大输出和最小反射,而在合束模式下实现最大输出时反射也达到最大,这是由自映象原理决定的。SiO2基掩埋式波导结构MMI分束器对反射具有良好的抑制作用,其最大反射功率为-60dB。分析表明,多模干涉区末端的界面反射率决定了器件的反射强弱,SiO2基掩埋式波导的界面反射率非常低,这是其低反射的原因。     

HAXPES of protected ITO surfaces at the buried P3HT/ITO interface

The characterization of buried interfaces is difficult and often has to be performed by a post‐processing method where the interface is exposed. Hard energy X‐ray photoelectron spectroscopy offers the ability to tune the X‐ray energy and thereby change the information depth. In this work, an inorganic/organic interface was evaluated, namely the poly(3‐hexylthiophene) (P3HT) interface with indium tin oxide (ITO), with relevance to organic photovoltaic devices. P3HT/ITO buried interfaces were examined using three X‐ray energies where the ITO surface was prepared under different pretreatment conditions. The P3HT film protected the ITO surface from adventitious adsorbents and allowed for sensitivity to the buried ITO surface. Robust peak fitting parameters were obtained to model the O 1 s and In 3d lineshapes. The deconvolution of these lineshapes allowed for the clear identification of a surface layer on the ITO which is oxidized to a greater extent than the underlying bulk ITO. The surface oxide layer, composed of indium oxide and indium hydroxide, is deficient of oxygen vacancies and would therefore be expected to act as an insulating barrier on the ITO surface. Peak fitting conditions allowed for an estimation of the relative thicknesses of this insulating layer. Copyright © 2012 John Wiley & Sons, Ltd.     

跨断层埋地管线-土接触非连续变形分析

跨断层埋地管线系统主要由管线及其周围土体两种不同介质组成,具有分析介质不连续性特性.为实现对管-土接触介质的不连续性分析,采用非连续变形分析与有限元分析相结合的方法,将跨逆断层埋地管线系统从实际工作状态中取出一部分作为分析对象.利用有限元分析方法对管线及其周围土体进行网格划分;而管-土之间的相互作用,利用非连续变形分析中的不连续介质接触处理方法实现模拟.通过模型的数值分析,研究了逆断层作用下管-土之间的非连续变形相互作用状态,验证了利用非连续变形分析与有限元方法相结合解决埋地管线-土接触的可行性和有效性,为管-土相互作用分析提供了新的研究思路和研究方法.     

高饱和黏土中爆炸波作用下直埋聚乙烯管的动力响应

为了解决爆破作业对近距离埋地管道的安全评估问题,对高饱和粘土中爆炸波作用下聚乙烯(polyethylene, PE)管道进行了一系列管道动态响应的原型实验,得到了不同药量下管道动应变、动压力的实验数据和管体及地面的振速数据。实验结果表明:PE管动应变峰值同比例距离具有良好的幂函数衰减关系,在6～11 m/kg^1/3比例距离范围内,PE管的环向峰值应变衰减指数(绝对值)比轴向峰值应变衰减指数大;管道动态响应的主振频率略高于土体的主振频率,两者在同一量级,管道合成速度衰减指数大体和管道轴向应变衰减指数相当;压电陶瓷片所测得的电压信号和同测点的应变变化率信号具有较强的相关性。高饱和黏性土由于含水量较高,近距离柔性PE管因受到局部冲击会产生较大的环向应变,管道安全计算时应充分考虑这一因素;随着比例距离的增大,环向应变水平降低,轴向应变水平相对增强;压电陶瓷片因为具有良好可靠的动态性能,作为埋地管道现场监测的技术手段值得采用和推广。     

Compound buried layer SOI high voltage device with a step buried oxide

A silicon-on-insulator (SOI) high performance lateral double-diffusion metal oxide semiconductor (LDMOS) on a compound buried layer (CBL) with a step buried oxide (SBO CBL SOI) is proposed.The step buried oxide locates holes in the top interface of the upper buried oxide (UBO) layer.Furthermore,holes with high density are collected in the interface between the polysilicon layer and the lower buried oxide (LBO) layer.Consequently,the electric fields in both the thin LBO and the thick UBO are enhanced by these holes,leading to an improved breakdown voltage.The breakdown voltage of the SBO CBL SOI LDMOS increases to 847 V from the 477 V of a conventional SOI with the same thicknesses of SOI layer and the buried oxide layer.Moreover,SBO CBL SOI can also reduce the self-heating effect.     

部分耗尽SOI MOSFET总剂量效应与偏置状态的关系

实验表明SOI MOSFET掩埋氧化层中的总剂量辐射效应与辐射过程中的偏置状态有关. 对诱发背沟道泄漏电流的陷阱电荷进行了研究. 建立一个数值模型来模拟不同偏置下陷进电荷的建立, 它包括辐射产生的载流子复合和俘获的过程. 模拟结果与实验结果相符, 解释了总剂量辐射效应受偏置状态影响的机理.     

大埋深粘土三轴高压卸载变形与强度特征

以取自山东巨野矿区埋深近 4 30～ 6 0 0m的深部粘土样为例 ,分析测试了土的常规物理力学性质参数。考虑该埋深土的天然应力水平及其在煤矿建井开挖中的卸载应力变化 ,在三轴伺服仪上 ,进行三向等压分别达 11MPa、12MPa、14MPa下的卸除围压、保持轴压的三轴高压卸载试验 ,分析了深部粘土三轴高压卸载变形和强度特点 ,得到了相关力学参数。成果丰富了土的高压卸载力学性研究 ,并为巨野矿区煤矿立井建设提供了工程地质基础参数     

冲击荷载下土中浅埋箱形结构反应的模型试验研究

本文叙述了土中浅埋箱形结构模型动力试验结果。试验的目的是检验我们在文献[8、9]中,所提出的地表冲击波荷载作用下,土中箱形结构动力反应分析的两步法。试验有两种情况:一是利用室内模爆器进行的小模型(模型尺寸与实际结构之比约为1:40)试验;另一种是利用室外试验坑中进行的模拟平面波加载下的中等模型(尺寸缩比约为1:10)试验。试验的箱形结构有单孔与双孔两种。根据埋深与超压的不同,共进行了20炮次试验,试验对自由场中应力、结构周边压力、结构应变、结构运动等参数进行了测量。试验结果表明,所提出的两步分析法中关于土中结构内力分析的准静态法是可行的。