A new perspective of co-doping and Nd segregation effect on proton stability and transportation in Y and Nd co-doped BaCeO3

Bulk and surface properties of proton stability and transportation in Y and Nd co-doped BaCeO₃ (BCYN), especially the effect of Nd segregation, were investigated by first-principles calculations. Since the structure of doped BaCeO₃ at the operating temperature of proton-conducting has been unclear for a long time, we have summarized the latest experimental results and calculated the structure of the asymmetric BCYN for the first time. The results show that compared with Y, Nd doping promotes oxygen vacancy formation, however reduces proton stability. Our calculation can also provide a possible explanation for the formation of space charge layer at the grain boundary of doped BaCeO₃ in experiment. Unlike the stable Y in BCYN, Nd is calculated to be easily segregated, which can facilitate both proton hydration and proton transportation near the surface. Moreover, Nd segregation at the grain boundary is predicted to be beneficial for proton transportation between grains.     

Theoretical investigation of solvent effects on the selective hydrogenation of furfural over Pt(111)

It was well known that solvent effect plays a very important role in the catalytic reaction. There are many theoretical studies on the solvent effect in homogeneous catalysis while there are few theoretical studies on the solvent effect in the heterogeneous catalytic reaction and there has been no work to investigate the solvent effect on furfural transformation in heterogeneous catalysis. In the present work, both the density functional calculations and the microkinetic analysis were performed to study the selective hydrogenation of furfural over Pt(111) in the presence of methanol as well as toluene and compared with that in the gas condition. The present results indicated that the methanol can enhance the adsorption strength of furfural and other oxygen-containing reaction species due to its relatively strong polarity properties and this can be a main reason for solvent-induced high activity and selectivity. Another reason is that reaction paths study showed that the presence of methanol solvent makes the dehydrogenation of furfural less thermochemical due to the fact that furfural is more stabilized than that of dehydrogenation species, and methanol also has an inhibition effect on the dehydrogenation of furfural in the kinetic aspect, and further energetic span theory proves highest activity and selectivity for hydrogenation in methanol solvent of vapor, methanol and toluene. Moreover, microkinetic model simulation demonstrated that the activity and selectivity of hydrogenation in methanol is both higher than that in vapor and toluene. The much higher activity in methanol is due to the stabilized adsorbed reactants in the surface, which leads to a higher surface coverage of furfural. It might be proposed based on the present work that a solvent with relatively strong polarity may be favorable for the high selective hydrogenation of furfural.     

高光谱激光雷达谱位合一的角度效应分析

高光谱激光雷达以其谱位合一的技术优势为实现超三维精准遥感观测提供了可行途径,因此成为当前激光雷达与高光谱遥感领域共同大力推进的前沿发展方向。目前已有多型原型系统研发出来并得到了原理性验证,然而针对其数据处理核心环节问题的基础技术仍较为欠缺。典型问题之一是不同波段回波信号受激光入射角度的影响,该角度效应限制了高光谱激光雷达实现高性能遥感。以芬兰空间信息研究所高光谱激光雷达原型系统扫描桦树树干为例探讨了该角度效应,发现了不同激光波段对不同入射角度的回波强度响应模式,推导出了角度效应的基本规律及其精细尺度的统计规律,为后续该方向的系统研发、数据处理及信息提取等提供了可借鉴的底层机理与技术基础。     

Inductive effect in Mn-doped ZnO nanoribon arrays grown on Ni foam: A promising key for boosted capacitive and high specific energy supercapacitors

Transition metal oxides have been explored in supercapacitor applications owing to their safety, low cost, high specific capacitance and high electrochemical activity. Among all transition metal oxides, zinc oxide based materials show remarkable response for designing the supercapacitors with high electrochemical activity. Here in, Mn doped ZnO (Zn_1-xMn_xO₃ with x = 0, 0.25, 0.50, 0.75 and 1) was synthesized by a facile hydrothermal method. Doping of Mn into the ZnO increased the surface area and decease the charge transfer resistance for the Zn_0.5Mn_0.5O₃. All the synthesized materials were characterized by x-ray diffraction (XRD), scanning electron microscopy SEM), BET, electrochemical tests and other various analytical techniques to confirm the structural, morphological, textural and suprcapacitive properties. The synthesized material Zn_0.5Mn_0.5O₃ having the porous nanoribons structure with BET surface area (2490 cm²/g). The electrochemical studies showed significantly enhanced response toward pseudocapacitive nature. The synthesized material exhibited the excellent specific capacitance (515F/g), specific energy (28.61 Wh/kg) and specific power (1000 W/kg) at current density of 2 mA/g. Such impressive and superior properties make the MnZnO₃ material as promising candidate for new generation supercapacitor applications.     

Revisiting the Parallel Strategy for DOACROSS Loops

Journal of Computer Science and Technology - DOACROSS loops are significant parts in many important scientific and engineering applications, which are generally exploited pipeline/wave-front...     

Mixture ratio modeling of dynamic systems

Any knowledge extraction relies (possibly implicitly) on a hypothesis about the modelled-data dependence. The extracted knowledge ultimately serves to a decision-making (DM). DM always faces uncertainty and this makes probabilistic modelling adequate. The inspected black-box modeling deals with “universal” approximators of the relevant probabilistic model. Finite mixtures with components in the exponential family are often exploited. Their attractiveness stems from their flexibility, the cluster interpretability of components and the existence of algorithms for processing high-dimensional data streams. They are even used in dynamic cases with mutually dependent data records while regression and auto-regression mixture components serve to the dependence modeling. These dynamic models, however, mostly assume data-independent component weights, that is, memoryless transitions between dynamic mixture components. Such mixtures are not universal approximators of dynamic probabilistic models. Formally, this follows from the fact that the set of finite probabilistic mixtures is not closed with respect to the conditioning, which is the key estimation and predictive operation. The paper overcomes this drawback by using ratios of finite mixtures as universally approximating dynamic parametric models. The paper motivates them, elaborates their approximate Bayesian recursive estimation and reveals their application potential.     

气藏型储气库注气期试井分析探讨

针对气藏型储气库注采井注采过程中储层物性参数影响因素不明确、注采能力不对称的问题。基于相国寺储气库井下连续油管试井测试结果,提出储气库注气期“温降效应”、“变表皮效应”的概念,分析了储气库注采过程中温降效应、变表皮效应以及储层应力敏感对注采的影响。通过气藏型储气库注气期试井分析技术,研究各因素在试井曲线上的响应特征以及对试井解释参数的影响。结果表明:①相对于采气期试井测试,注气期测试得到的储层物性参数具有同样的参考价值;②储气库温降效应对于试井解释结果的影响可忽略不计,而在不同注采运行周期内,变表皮效应以及应力敏感效应影响差异较大;③编制储气库注采运行方案时应充分考虑变表皮效应与应力敏感的影响,在不同注采运行周期内开展试井测试获取准确的储层参数值。研究成果为储气库试井测试与解释提供了重要的研究依据和理论指导。     

Torsional statics of two-dimensionally functionally graded microtubes

A size-dependent governing equation is derived to investigate the torsional static behaviors of two-dimensionally functionally graded microtubes based on the modified couple stress theory. The shear modulus is assumed to vary along the tube’s length direction according to an exponential distribute function, and varies along the tube’s radius direction according to a power-law function. A generalized differential quadrature method is developed to determine the rotational angle and shear stresses. Some illustrative examples are given to investigate the effects of applied torques, the length scale parameter and various material compositions on the torsional angle and shear stresses.     

On the thermally-induced seizure in bearings: A review

This paper presents a state-of-the-art survey of papers reported on the nature of a troublesome failure mode in bearings known as seizure. This mode of failure is thermally-induced and it occurs in both journal and rolling element bearings. To gain insight, particular attention is given to reported experimental observation, various mechanisms involved, and available prediction methodologies.