Ab initio investigation on stability and properties of XYCO... HZ complexes. II: Post hartree-fock studies on H2CO... HF

Ab initio MP2 level of theory in conjunction with three basis sets of a triple-zeta quality was applied to study the molecular geometry and stability of the H₂CO... HF complex. An interaction energy predicted for this system at the highest, MP4(SDTQ)/6-311 + +G(2df, 2pd)//MP2/6-311 + +G(2df, 2pd), level corrected for the BSSE and ZPE contributions amounts to -4.85 kcal/ mol. BSSE contributes significantly to the interaction energies at all applied levels. Reliable MP2/ 6-311 + +G(2df, 2pd) level harmonic vibrational frequencies, IR intensities, and the predicted isotopic shifts upon deuteration and¹⁸O substitution are presented in order to facilitate experimental studies on the IR spectrum of the title complex.     

Crossings as a side effect of dependency lengths

The syntactic structure of sentences exhibits a striking regularity: dependencies tend to not cross when drawn above the sentence. We investigate two competing explanations. The traditional hypothesis is that this trend arises from an independent principle of syntax that reduces crossings practically to zero. An alternative to this view is the hypothesis that crossings are a side effect of dependency lengths, that is, sentences with shorter dependency lengths should tend to have fewer crossings. We are able to reject the traditional view in the majority of languages considered. The alternative hypothesis can lead to a more parsimonious theory of language. © 2016 Wiley Periodicals, Inc. Complexity 21: 320–328, 2016     

Novel CeO2–CuO-decorated enzymatic lactate biosensors operating in low oxygen environments

The detection of the lactate level in blood plays a key role in diagnosis of some pathological conditions including cardiogenic or endotoxic shocks, respiratory failure, liver disease, systemic disorders, renal failure, and tissue hypoxia. Here, we described for the first time the use of a novel mixed metal oxide solution system to address the oxygen dependence challenge of first generation amperometric lactate biosensors. The biosensors were constructed using ceria-copper oxide (CeO₂–CuO) mixed metal oxide nanoparticles for lactate oxidase immobilization and as electrode material. The oxygen storage capacity (OSC, 492 μmol-O₂/g) of these metal oxides has the potential to reduce the oxygen dependency, and thus eliminate false results originated from the fluctuations in the oxygen concentration. In an effort to compare the performance of our novel sensor design, ceria nanoparticle decorated lactate sensors were also constructed. The enzymatic activity of the sensors were tested in oxygen-rich and oxygen-lean solutions. Our results showed that the OSC of the electrode material has a big influence on the activity of the biosensors in oxygen-lean environments. While the CeO₂ containing biosensor showed an almost 21% decrease in the sensitivity in a O₂-depleted solution, the CeO₂–CuO containing electrode, with a higher OSC value, experienced no drop in sensitivity when moving from oxygen-rich to oxygen-lean conditions. The CeO₂–CuO decorated sensor showed a high sensitivity (89.3 ± 4 μA mM⁻¹ cm⁻²), a wide linear range up to 0.6 mM, and a low limit of detection of 3.3 μM. The analytical response of the CeO₂–CuO decorated sensors was studied by detecting lactate in human serum with good selectivity and reliability. The results revealed that CeO₂–CuO containing sensors are promising candidates for continuous lactate detection.     

城轨车辆电气柜故障诊断方法研究

城轨车辆电气柜种类繁多,结构复杂,若依靠人工检测的方式进行故障的排除,不仅诊断效率低且可靠性差。通过对多个城轨车辆电气柜的具体分析,提出一种动态提取有向图结构模型并生成测试序列的算法,利用图的最优路径算法进行测试自检,最后使用一种适应性测试诊断树来完成故障的定位与隔离。实验表明,该诊断方法能够有效地对城轨车辆电气柜的故障进行诊断,且对于不同拓扑结构的城轨车辆电气柜具有良好的适应性。     

丙烯酸弹性体的率相关分数阶黏弹性模型研究

丙烯酸弹性体VHB 4910作为一种重要的介电弹性体,在软体机器人、致动器、俘能器和智能隔振器等领域有很好的应用前景.但材料的非线性黏弹性对其力学行为有显著影响.近来分数阶模型在复杂材料的建模中取得了成功.本文基于分数阶有限变形Kelvin-Voigt流变学模型建立弹性体的三维张量本构,并进一步推导单向拉伸情况下的本构...     

Grain size,strain rate,and temperature dependence of flow stress in ultra-fine grained and nanocrystalline Cu and Al: Synthesis,experiment, and constitutive modeling

For the first time, high quality bulk nanocrystalline (nc) fcc metals, with least amounts of imperfections, exhibiting high strength and ductility at room and different temperatures, under quasi-static and dynamic types of loading, were prepared and a comprehensive study on their post-yield mechanical properties was performed. This investigation included study of the effect of temperature on stress–strain responses of mechanically milled bulk nc Cu and Al. The samples after preparation through mechanical milling and consolidation processes were subjected to uniaxial compressive loading at quasi-static and dynamic strain rates of 10⁻² s⁻¹ and 1840–3105 s⁻¹, respectively, at temperatures ranging from 223 to 523 K. In both materials strong dependency of flow stress to temperature was observed; this dependency was rather more pronounced when the materials were tested at the quasi-static strain rate. Further, a new grain size and temperature dependent viscoplastic phenomenological constitutive equation, Khan–Liang–Farrokh (KLF) model was developed based on the Khan–Huang–Liang (KHL) constitutive equation. The model was featured to correlate different characteristic behaviors of polycrystalline materials in the plastic regime, as the result of grain refinement. In addition, the viscoplastic responses of bulk Cu and Al of different grain sizes (from sub-micron to nanometer range), and those from bulk nc Cu and Al at different strain rates (quasi-static to dynamic), recently published (21 and 22), were simulated using the newly developed equation. The results confirmed reasonable capability of the developed model to correlate a wide spectrum of the viscoplastic responses of these fcc metals.     

一些热塑改性热固性树脂体系结构对反应诱导相分离时间/温度依赖性的影响

利用光学显微镜、DSC等手段研究了一些上临界共溶温度(UCST)类型的热塑性改性热固性树脂体系反应诱导相分离时间/温度依赖性随组分化学结构的变化规律.结果表明,分相活化能Ea(ps)受热塑性树脂的主链结构、热固性单体、交联剂结构、化学计量比等因素的影响.利用相互作用能密度解释了实验所研究的UCST体系的相分离活化能Ea(ps)随组分结构的变化规律.     

多时间粒度约束的时态多值依赖推理

时态约束是时态数据库研究的主要内容之一,基于传统关系数据库,许多学者在时态函数依赖约束问题上进行了深入的研究,提出了一系列理论并发表许多有学术价值的论文.据此,基于时态函数依赖和传统关系数据库多值依赖理论提出了多时间粒度约束的时态多值依赖的概念和相关的引理、定理,并对引理、定理的有效性和完备性进行了证明,为时态数据库的进一步规范化奠定了理论基础.     

An Analysis of Three-Phase Pore Occupancies and Relative Permeabilities in Porous Media with Variable Wettability

In three-phase flow, the macroscopic constitutive relations of capillary pressure and relative permeability as functions of saturation depend in a complex manner on the underlying pore occupancies. These three-phase pore occupancies depend in turn on the interfacial tensions, the pore sizes and the degree of wettability of the pores, as characterised by the cosines of the oil–water contact angles. In this work, a quasi-probabilistic approach is developed to determine three-phase pore occupancies in media where the degree of wettability varies from pore to pore. Given a set of fluid and rock properties, a simple but novel graphical representation is given of the sizes and oil–water contact angles underlying three-phase occupancies for every allowed combination of capillary pressures. The actual phase occupancies are then computed using the contact angle probability density function. Since a completely accessible porous medium is studied, saturations, capillary pressures, and relative permeabilities are uniquely related to the pore occupancies. In empirical models of three-phase relative permeability it is of central importance whether a phase relative permeability depends only on its own saturation and how this relates to the corresponding two-phase relative permeability (if at all). The new graphical representation of pore sizes and wettabilities clearly distinguishes all three-phase pore occupancies with respect to these saturation-dependencies. Different types of saturation-dependencies may occur, which are shown to appear in ternary saturation diagrams of iso-relative permeability curves as well, thus guiding empirical approaches. However, for many saturation combinations three-phase and two-phase relative permeabilities can not be linked. In view of the latter, the present model has been used to demonstrate an approach for three-phase flow modelling on the basis of the underlying pore-scale processes, in which three-phase relative permeabilities are computed only along the actual flow paths. This process-based approach is used to predict an efficient strategy for oil recovery by simultaneous water-alternating-gas (SWAG) injection.