Structural and vibrational analysis of the OH torsional motion in difluorohydroxyborane

In this work, we present a complete structural and vibrational analysis of the OH torsional motion in difluorohydroxyborane (BF₂OH) at the HF/aug‐cc‐pVTZ, MP2(full)/aug‐cc‐pVTZ, and CCSD/aug‐cc‐pVTZ theory levels. After full relaxation of the geometry, the equilibrium structure is found in a planar conformation of C_s symmetry. The difference in the two BF distances suggests the existence of a nonbonded interaction between the fluorine and oxygen atoms. The structural and energetic variation of BF₂OH as a function of the OH torsional angle is considered. The torsional barrier, at the CCSD/aug‐cc‐pVTZ level, and including the effect of the zero‐point energy of the remaining vibrations, is found 2,728 cm^?1. In addition, an anharmonic Hamiltonian for the OH torsional mode is presented and variationally solved. To simplify the treatment and to classify the energy levels, BF₂OH is classified under a G₄ nonrigid group accounting for the inversion symmetry of the molecule and the interchange of the fluorine atoms. The computed torsional energy levels exhibit a very small inversion splitting. The torsional spectrum is simulated considering the dipole moment components along the principal axes of inertia as an explicit function of the torsional coordinate. We observe three dominant bands in the spectrum formed by doublets corresponding to ν₉ = 0 → 1, 2 transitions. The fundamental is an a‐type, Franck–Condon, transition. This is the strongest and appears at 466.80 cm^?1 with relative intensity 0.4312. The ν₉ = 0 → 2 bands correspond to doublets of b‐ and c‐type, i.e., Herzberg–Teller transitions. These are two overlapping bands found at 890.92 and 890.94 cm^?1 with intensity 0.2207 for the b‐type band and 0.2193 for the c‐type band. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Quantification of AES depth profiling data of polycrystalline Al films with Gaussian and non‐Gaussian surface height distributions

Sputtering‐induced roughness is the main distortional factor on the depth resolution of measured depth profiles, in particular, for sputtering of polycrystalline metals. Frequently, the surface height distribution of the sputtering‐induced roughness exhibits an asymmetrical feature. In such a case, a non‐Gaussian height distribution function (HDF) has to be applied for the quantification of a measured depth profile. By replacing the usually applied Gaussian HDF with that of an asymmetrical triangle in the Mixing‐Roughness‐Information depth model, measured Auger electron spectroscopy depth profiling data of the interface of polycrystalline Al films on Si are perfectly fitted. The asymmetric triangle height distributions obtained from the best fit are a reasonable approximation of the height distributions measured by atomic force microscopy. Copyright © 2013 John Wiley & Sons, Ltd.     

倒伏量对翻驳领结构影响分析

主要研究了直线状、圆弧状和部分圆弧部分直线状3种类型翻折线与翻驳领结构的相关关系,针对翻驳领结构设计中的主要难点——倒伏量进行研究,并分析翻折线变化对其产生的重要影响。通过变换驳点高度及搭门宽度来控制翻折线倾斜度,各领型分别做出ll组试样,进而研究翻折线与倒伏量的关系,最后对理论研究的数据进行成衣验证。     

水平井压裂裂缝起裂及裂缝延伸规律研究

水平井压裂可以有效提高低渗透油气藏水平井的采油速度和最终采收率,裂缝起裂和裂缝延伸规律是水平井压裂的关键问题之一.建立了水平井压裂裂缝起裂压力计算模型,通过分析求解模型可以得出:井筒方位角不同,最小水平主应力和垂直主应力对裂缝的起裂压力影响规律不同,在井筒方位角为0°时最不容易起裂,而在井筒方位角为90°时最容易起裂;对比分析了现有裂缝延伸模型,得出全三维裂缝延伸模型适合水平井压裂裂缝延伸模拟;分析了产层和盖层的应力差对裂缝缝高的影响,计算结果表明,当隔层与产层的应力差大于5MPa时,裂缝被限制在产层内.     

大采高工作面矿压规律与瓦斯涌出关系实测

为了充分研究大采高工作面瓦斯涌出随开采过程的变化规律,文中结合晋煤集团寺河矿W1301工作面实际条件,通过现场实测工作面支架工作面阻力、工作面超前支承压力及瓦斯涌出浓度,掌握了大采高工作面来压显现特征,进一步分析了瓦斯涌出与矿压显现的规律.实践证明：大采高工作面来压显现并不强烈,动载系数平均为1.34;当工作面来压显现时,瓦斯涌出量急剧增大,支架工作阻力降低时,工作面瓦斯浓度也随之降低,大采高条件下钻孔瓦斯涌出量与其所在位置支承压力大小成反比关系;支承压力增高区的钻屑量大,支承压力降低区的钻屑量较小.     

Stand Und Entwicklungstendenzen Auf Dem Gebiet Der Isotopen- Und Strahlenanalytik Physikalische Analysenverfahren Mit Radionukliden

A scale comprising nine degrees similar to that established for eartquakes is proposed in the paper for indicating radioactive radiation, dose rate. Each degree corresponds to one order of the dose rate ranging from 10 μR/h to 1000 R/h. A display consisting of nine lamps serves as an indicator of the dose rate degree in the measuring instrument designed on the basis of this scale. The dose rate degree is indicated by the number of the lighted lamps. Some other solutions are also proposed but, according the author's opinion, the variant with the lamps is most suitable.     

倾斜-急倾斜多层矿床充填法安全开采高度研究

通过分析倾斜-急倾斜多层矿床各矿层间的位置关系,并结合国内外采用充填法作业的矿山工程实例,运用函数拟合方法,推导出多层矿床安全开采高度的计算公式。以某铜矿为研究对象,设计采用5因素、5水平正交试验对安全开采高度的影响因素进行敏感性分析,并讨论主要影响因素与安全开采高度的关系。结果表明,矿层间距、矿体倾角和地下水对安全开采高度的影响最为显著,围岩地质构造特征和普氏系数的影响次之;安全开采高度与矿层间距呈线性正相关关系,与矿体倾角呈非线性正相关关系,与地下水影响程度呈非线性负相关关系。根据所推导的计算公式以及实际的矿体赋存条件和围岩参数,得到该矿的安全开采高度为3.71~5.38m,同时针对开采方案提出了相关建议。     

Field effect and charge injection in hybrid nanorod heterostructure

Recent studies on organic/inorganic heterostructures have indicated that interface morphology plays an important role in determining the charge transport properties. Hybrid heterostructure light-emitting diodes mixing donor and acceptor semiconductors appear to offer the best opportunity in achieving superior performance and there are indications that a network of percolated heterojunctions can be very effective in promoting light absorption/emission. Charge transport however can be more complex in a nanorod heterostructure as the charge flow at the interface will depend on the injection mechanism(s) as well as the interface field strength. In this work, we examined the current density–voltage characteristics of the hybrid NPB (N, N′-di(napth-2-yl)-N-N′-diphenylbenzidine)–ZnO nanorod heterostructure and attempted to identify the transport mechanism(s) close to the tips of the nanorods. Our study indicated that charge flow essentially followed the conventional pattern changing from a linear regime (emission-limited) to a quadratic regime (space-charge limited) and possibly to a rapid rise in current (trap-free injection). Detailed evaluation of the changes in the reported conductivity data further suggested the conduction mechanism (up to a p-layer thickness of 400 nm) was dominated by space-charge limited current in the NPB layer, which also resulted in substantial charge pile-up near the tips of the nanorods. An interface charge layer responsible for the barrier height modification effect could be used to explain the observed “blue-shift” in the emission spectra of the nanorod heterostructure light-emitting diode as reported by Sun et al. [2].     

纤维方向沿厚向分布的Q235钢板拉深性能的初步研究

板料拉深加工中,拉深效果受纤维组织取向的影响非常明显。在分析思考的基础上,采用直接试验的方法,对纤维组织沿厚向的Q235钢片进行了拉深试验,首次获得了纤维方向沿厚向分布的带凸缘筒形件拉深最大相对高度数据,并与Q235钢片纤维组织沿纵方向的资料数据进行了对比研究与分析,初步定量回答了二者差别,为人们了解纤维组织对加工工艺的影响提供了参考。     

受压区高度对碳纤维加固桥梁的有效性影响

采用理论分析及有限元模拟2种方法,研究了《公路桥梁加固设计规范》中粘贴碳纤维抗弯承载力公式的连续性及承载力提高问题,得出了几种情况下的ΔM-h、ΔM-ρ曲线。结果表明:混凝土受压区高度x不同的2个承载力计算公式,当x等于fξb时仅在梁高小于500 mm或配筋率为1.6%左右时连续,而其余情况则发生跳跃;当fξbh大于等于x和小于ξbh0时,对梁高小于600 mm的构件采用粘贴碳纤维提高抗弯承载力效果并不明显,而当梁高及原构件配筋率愈大时加固效果才愈明显;当x小于fξbh时,计算得的加固后截面承载力却小于加固前的承载力,这显然与实际情况并不相符,因而需对此做进一步地深入研究。