Properties of BaYO3 perovskite and hydrogen storage properties of BaYO3Hx

In this study, Density Functional Theory (DFT) calculations have been performed for BaYO₃ perovskite with the generalized gradient approximation (GGA) as implemented in Vienna Ab-initio Simulation Package (VASP). The structural optimization of BaYO₃ perovskite have been studied for the five possible phases: cubic, tetragonal, hexagonal, orthorhombic and rhombohedral to determine the most stable phase of BaYO₃ perovskite. It has been found that the cubic phase is the most stable one and electronic and mechanical properties of this phase have been investigated. Moreover, the elastic anisotropy has been visualized in detail by plotting the directional dependence of compressibility, Poisson ratio, Young's and Shear moduli for cubic phase. Then, hydrogen bonding to BaYO₃ perovskite has been conducted and hydrogen storage properties of BaYO₃H_x (x = 3 and 9) such as: formation energy, cohesive energy and gravimetric hydrogen storage capacity have been analyzed. Having no study about BaYO₃ perovskite and hydrogen bonding in the literature makes this study the first considerations of BaYO₃ perovskite. Hence, this work could enlighten the possible future studies.     

Estimating posterior inference quality of the relational infinite latent feature model for overlapping community detection

Overlapping community detection has become a very hot research topic in recent decades, and a plethora of methods have been proposed. But, a common challenge in many existing overlapping community detection approaches is that the number of communities K must be predefinedmanually. We propose a flexible nonparametric Bayesian generative model for count-value networks, which can allow K to increase as more and more data are encountered instead of to be fixed in advance. The Indian buffet process was used to model the community assignment matrix Z, and an uncollapsed Gibbs sampler has been derived.However, as the community assignment matrix Z is a structured multi-variable parameter, how to summarize the posterior inference results and estimate the inference quality about Z, is still a considerable challenge in the literature. In this paper, a graph convolutional neural network based graph classifier was utilized to help to summarize the results and to estimate the inference quality about Z. We conduct extensive experiments on synthetic data and real data, and find that empirically, the traditional posterior summarization strategy is reliable.     

基于混沌理论的弧形闸门支臂振动特性

为了研究弧形闸门支臂的振动问题,采用混沌理论对时间序列进行处理,确定延迟时间τ、嵌入维数m进行相空间重构,并计算时间序列的混沌特征值,进而研究弧形闸门在启闭过程中振动的复杂性。以某水电站弧形闸门支臂振动为研究对象,根据支臂振动加速度原型观测资料,分析不同开度的振动情况,发现启门振动的复杂程度高于闭门工况,小开度的振动复杂程度更高,且支臂振动的复杂程度为与面板连接位置最大,与闸墩连接位置最小,中间位置介于前两者之间。为弧形闸门短期振动预测提供了支持。     

TRIZ理论在集装箱吊具旋锁机构中的设计应用

利用TRIZ理论,采用因果分析现有结构中缺陷与不足产生的原因。在分析了整个集装箱吊具旋锁机构的系统组件模型后,利用因果分析寻找产生的原因。针对不同的问题采用不同的TRIZ解题工具分别运用技术矛盾、物质—场分析、进化分析对旋锁机构进行创新方案的设计。     

Charge Transport Calculation along Two-Dimensional Metal/Semiconductor/Metal Systems

Two-dimensional transistors are promising candidates for the next generation of nanoscale devices. Like the other alternatives, they also encounter problems such as instability under standard condition (STP), low channel mobility, small band gaps, and difficulty to integrate metal contacts. The latter poses a great challenge since metal/semiconductor interface significantly affects the transistor‘s performance. Some of these obstacles can be solved by using two-dimensional transition metal di-chalcogenides (TMDC) materials. In this study, we performed charge transport calculation based on density functional theory (DFT) followed by wave dynamics to evaluate the performance of six two-dimensional TMDC metal/semiconductor/metal systems. Each semiconductor monolayer was laterally connected, at both ends to metal contacts consisting of VS₂ or FeS₂ monolayers. We found that charge transport was more efficient in systems containing a CrS₂ semiconductor monolayer compared to systems with MoS₂ or WS₂ as the semiconductor monolayer. The electronic characterization of the monolayer TMDC materials by DFT estimates well the trend in charge transport efficiency calculated using wave packet dynamics.     

Failure mechanism of rigid polyurethane foam under high temperature vibration condition by experimental and finite element method

The failure mechanism of rigid polyurethane foam (RPUF) under room temperature (RT) and high temperature vibration conditions was investigated by experiment and finite element stimulation. Damaged RPUF specimens were prepared at different vibration amplitudes ranging from 0 to 19.879 mm at RT and 150 °C for different vibration times. The tensile test was utilized to evaluate the vibration damage degree of RPUFs, and the results exhibited that tensile strength decreased gradually with the increase of vibration amplitude and time at both RT and 150 °C. Thermogravimetric analysis and Fourier transform infrared spectroscopy illustrated that thermal degradation of RPUF is attributed to the decomposition of carbonyl urethane groups at 150 °C. The scanning electron microscopy analysis of the tensile fracture surfaces revealed that the vibration failure of RPUF mainly resulted from the existence of microcracks in cell structure. A finite element simulation was established by ABAQUS to study stress distribution of RPUF under different vibration loads, which then demonstrated that the microcracks are most likely to exist on the junction of two microcell units, which is due to convergence of stress in the process of vibration. © 2019 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2020 , 137, 48343.     

絮体表面形态对膜污染预测的影响

现有对混凝-膜过滤过程中膜污染的预测分析，一般采用XDLVO理论对光滑界面的作用能进行计算，但混凝絮体表面形态会对预测结果产生较大的影响。利用正弦波球体模型对粗糙腐殖酸(HA)絮体表面进行模拟，并通过表面元素积分法(SEI)结合XDLVO理论与复合辛普森规则，对不同粗糙程度的混凝絮体与聚偏氟乙烯(PVDF)膜的界面作用能进行量化模拟；并将结果与传统XDLVO理论模拟的光滑界面作用能进行了比较。实验结果表明，该模型适用于混凝-膜过滤体系中絮体界面作用能的模拟，同时在模拟过程中，由于粗糙度的不同会导致界面作用能在数值上存在1~2个数量级的差异；并且粗糙的絮体较完全光滑的絮体与膜污染趋势的拟合程度更高，即引入絮体表面形态对利用絮体与膜界面间相互作用能表征膜污染趋势的置信度更高。     

What makes an elongated lake ‘large’? Scales from wind-driven steady circulation on a rotating Earth

When investigating wind-induced steady circulation, the effect of the acceleration due to Earth’s rotation is often neglected in narrow lakes, but the argument behind this assumption is blurred. Commonly, when the horizontal dimension is smaller than the Rossby radius, the Coriolis force is considered unimportant, but this is correct only for inertial currents and barotropic and baroclinic waves. In this work, we revisit the classical Ekman transport solution for wind stress acting along the main axis of an elongated lake in steady-state conditions. We demonstrate that a secondary circulation develops and that the resulting crosswise volume transport, constrained in the closed domain, produces downwelling and upwelling that cannot be predicted by the standard Ekman formulas. We claim that the Rossby radius does not play any role in this process, which on the contrary is governed by the ratio between the actual depth and the thickness of the Ekman layer. The theoretical analysis is supported by numerical experiments to show the dependence on latitude, width, depth and turbulence closure.     

An overview of economic theory and evidence of public-private partnerships in the procurement of (transport) infrastructure

Public-private partnerships (PPP) to construct infrastructure assets and to deliver the associated services emerged in their modern form in the UK in the 1990s. Although their quantitative significance has remained limited, a rich economic-theoretical PPP literature has emerged. In particular, the trade-off between allocative and productive efficiency has been extensively analysed in contract-theoretical literature. The empirical literature comparing PPP procurement with traditional public procurement is, however, scant. It may be futile to expect any simple empirical conclusions ever to emerge, and the thin evidence base means that public procurement decisions are strongly influenced by considerations other than economic efficiency.     

The phase change thermoelastic analysis of biological tissue with variable thermal properties during cryosurgery

Abstract

In this work, the coupling phase change heat transfer process and thermal stress behavior of biological tissue during cryosurgery are studied in the context of a generalized thermoelastic theory. The nonlinear governing equations are constructed while considering the variable thermal properties and solved by a time-domain finite element method based on the effective heat capacity formulation. A 2-D tumor and normal tissue model is adopted for simulating the freezing process in cryosurgery. The effects of temperature-dependent thermal properties and relaxation time on the responses of biological tissue are discussed and illustrated graphically.