β-榄香烯振动光谱的量子化学从头计算

利用G98及GAMESS从头计算程序的RHF／6－31方法,对β－榄香烯的全部振动基频作了计算,并与实测红外光谱做了对比,归属了它们的振动模式,讨论了它们的特征基频,并对理论计算的振动频率进行了标度校正。     

Photocatalytic Degradation of Paracetamol in Aqueous Medium Using TiO2 Prepared by the Sol–Gel Method

Two titania photocatalysts have been prepared using the sol–gel method using TiCl₄ as a precursor, and two different alcohols, namely, ethanol or propanol (Et or Pr). The main aim of this work was to study the effect of the nature of the alcohol on the chemical, structural and photocatalytic properties for paracetamol photodegradation of the final solids. The TiCl₄/alcohol molar ratio to obtain the corresponding alkoxides (TiEt and TiPr) was 1/10. These alkoxides were calcined at 400 °C to prepare the oxide catalysts (named as TiEt400 and TiPr400). Powder X-ray diffraction (PXRD) of the original samples showed the presence of anatase diffraction peaks in sample TiPr, while TiEt is a completely amorphous material. Contrary to commercial TiO₂-P25, the PXRD diagrams of the calcined samples showed anatase as the exclusive crystalline phase in both solids. The specific surface area (S_BET) of sample TiPr400 was larger than that of sample TiEt400, and both larger than that of TiO₂-P25. The three solids have been tested in the photodegradation of paracetamol in aqueous solution. It has been established that the alcohol used influences the properties and catalytic activity of the final oxides. The synthesized solids exhibit a higher activity than commercial TiO₂-P25, because of their structural characteristics and larger S_BET.     

自悬浮定向流法制备纳米铜微粒及其结构表征

采用自悬浮定向流法制备金属铜纳米微粒,并用TEM,XRD和AES等分析手段研究了铜纳米微粒的形貌、粒度、结构及其表面氧化层特性。结果表明,在一定的参数条件下采用自悬浮定向流法可制备出单晶纳米铜微粒,并且通过工艺参数的调控可达到对微粒粒度的控制。     

过模慢波结构频率反射特性及谐振腔的影响

利用有限元方法求解:S-参数矩阵,研究了过模慢波结构对圆波导TM01,TM02模的反射特性,分析了在慢波结构末端加入谐振腔后,由于两端口的不对称性而造成的对反射特性影响。结果表明,在TM01的π模频率附近,慢波结构和谐振腔组成的系统对无谐振腔一侧端口入射TM01模的反射增大,而对有谐振腔一侧端口入射TM01模的反射减小。根据计算结果,解释了普通多波切伦柯夫振荡器所用慢波结构周期数较多的原因,说明了在多波切伦柯夫振荡器中引入谐振腔后,不但可以减少所用慢波结构周期数,而且有利于提高微波输出效率。     

Experimental Study of Oil Deposition Through a Flow Loop

In this article, the effect of temperature, pressure, and flow rate on deposition rate has been investigated by using chemical analysis method for calculating the deposit thickness and comparing to heat transfer and pressure drop methods. To do so, an experimental high pressure flow loop setup was designed and constructed to conduct various experiments. Caliper readings at the end of each test showed the chemical analysis method in comparison to the heat transfer and pressure drop methods is superior for deposit thickness calculation.     

Modified null field method for P- and SV-wave scattering from a partially debonded fiber

The modified null field approach to elastic P- and SV-wave scattering (in plane strain) from a partially debonded fiber has been developed. The debonded region on the fiber surface is subjected to traction free boundary conditions, whereas the fiber is assumed to be in welded contact with the host medium elsewhere. Additional null field equations for an elliptical extension of the actual surface of the scatterer are introduced which require additional expansions for the field in the region between the extended mathematical boundary and the actual boundary of the scatterer. The numerical accuracy of the modified null field method has been tested for the case of a perfectly bonded fiber for P- and SV-wave incidence. Scattering cross-section plots are presented for different degrees of debonding.     

A CSP and tabulation-based adaptive chemistry model

We demonstrate the feasibility of a new strategy for the construction of an adaptive chemistry model that is based on an explicit integrator stabilized by an approximation of the Computational Singular Perturbation (CSP)-slow-manifold projector. We examine the effectiveness and accuracy of this technique first using a model problem with variable stiffness. We assess the effect of using an approximation of the CSP-slow-manifold by either reusing the CSP vectors calculated in previous steps or from a pre-built tabulation. We find that while accuracy is preserved, the associated CPU cost was reduced substantially by this method. We used two ignition simulations – hydrogen–air and heptane–air mixtures – to demonstrate the feasibility of using the new method to handle realistic kinetic mechanisms. We test the effect of utilizing an approximation of the CSP-slow-manifold and find that its use preserves the order of the explicit integrator, produces no degradation in accuracy, and results in a scheme that is competitive with traditional implicit integration. Further analysis on the performance data demonstrates that the tabulation of the CSP-slow-manifold provides an increasing level of efficiency as the size of the mechanism increases. From the software engineering perspective, all the machinery developed is Common Component Architecture compliant, giving the software a distinct advantage in the ease of maintainability and flexibility in its utilization. Extension of this algorithm is underway to implement an automated tabulation of the CSP-slow-manifold for a detailed chemical kinetic system either off-line, or on-line with a reactive flow simulation code.     

Chemically shortened multi-walled carbon nanotubes used as anode materials for lithium-ion batteries

An easy chemically cutting process, modified Hummers' method, was proposed to treat multi-walled carbon nanotubes, successfully cutting pristine long, entangled carbon nanotubes into hydrosoluble pieces, mostly less than 200 nm. This short, chemically oxidized carbon nanotube was then applied as an anode material for lithium-ion batteries. The as-prepared material possessed higher reversible capacity and coulombic efficiency. The intrinsic factors were explored by X-ray photoelectron spectroscopy and cyclic voltammetry.     

厄尔尼诺和南方涛动海气耦合模型中参数估计的变分方法

提出一种基于变分原理估计厄尔尼诺和南方涛动海气耦合模型中未知参数的方法. 首先将所研究的非线性海气耦合动力方程引入到目标泛函中; 接着利用变分方法导出伴随方程和待辨识参数泛函梯度的公式; 然后设计了估计未知参数的算法.数值试验结果表明变分方法是一 种能有效估计海气耦合非线性系统未知参数的方法.     

Legendre函数加权的声纳宽频带恒定束宽波束特性分析*

为了处理水声信号,声纳阵列通常需要形成宽频带恒定束宽的波束。采用两种阵元加权方法分析二维圆弧形恒定束宽换能器声纳阵列:球面Legendre函数加权方法和柱面Legendre函数加权方法。分别对球面阵、柱面阵和平面阵这三种几何结构的声纳阵列进行分析,并且计算波束宽度和波束方向。结果表明,在宽频带范围内,除了柱面Legendre函数加权的球面阵之外,其余Legendre函数加权的声纳阵列均能利用简单的、不随频率变化的阵元权重和阵元延时,形成恒定束宽的波束,并且具有较小的旁瓣,此外波束方向与预设方向也较为一致。相对于其他恒定束宽波束形成方法,Legendre函数加权方法能利用较低的计算复杂度来实现良好的宽频带恒定束宽的波束特性。