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.     

Effects of structural characteristics on microwave dielectric properties of low-loss (Zn1-xNix)ZrNbTaO8 ceramics

Low-loss (Zn_1-xNi_x)ZrNbTaO₈ (0.02?≤?x?≤?0.10) ceramics possessing single wolframite structure are initiatively synthesized by solid-state route. Based on the results of Rietveld refinement, complex chemical bond theory is used to establish the correlation between structural characteristics and microwave performance in this ceramic system. A small amount of Ni²⁺ (x?=?0.06) in A-site with the fixed substitution of Ta⁵⁺ in B-site can effectually raise the Q?×?f value of ZnZrNb₂O₈ ceramic, embodying a dense microstructure and high lattice energy. The dielectric constant and τ_f are mainly affected by bond ionicity and the average octahedral distortion. The (Zn_0.94Ni_0.06)ZrNbTaO₈ ceramic sample sintered at 1150?°C for 3?h exhibits an outstanding combination of microwave dielectric properties: ε_r =?27.88, Q?×?f?=?128,951?GHz, τ_f =?–39.9?ppm/°C. Thus, it is considered to be a candidate material for the communication device applications at high frequency.     

Possible origin of ferromagnetism in antiferromagnetic orthorhombic-YFeO3: A first-principles study

Rare-earth orthoferrites (RFeO₃) are well-known for the antiferromagnetic ground state. However, some of the recent experimental results suggest that the few members of RFeO₃ family possess ferromagnetism. In the present investigation we report the possible origin of ferromagnetism in antiferromagnetic YFeO₃ using density functional theory. For this purpose, we have considered pure as well as self-doping in YFeO₃ i.e. by considering the point defect at Y, Fe and O sites. Our finding suggests that the point defects in YFeO₃ results in the mixed-valence state of Fe, which may result in ferromagnetism through Zener double exchange mechanism.     

柱塞副微观表面对间隙油膜压力的影响

根据分形理论中的W-M函数建立柱塞与缸体孔表面三维形貌数学模型,并利用MATLAB软件编写程序,分析分形维数对表面微观形貌的影响。将柱塞副间隙油膜沿轴向展成平面,建立油膜厚度及压力分布计算模型,采用有限体积法求解二维雷诺方程,分析粗糙度对柱塞副间隙油膜压力分布的影响。结果表明:随着分形维数的增加,柱塞表面粗糙度呈增加趋势,且表面粗糙度越大,压力峰值越大。     

溢出效应和网络贴合度扰动下的二级供应链网络广告投放策略分析

为研究溢出效应和网络贴合度扰动下,二级供应链的网络广告投放策略问题,以强势制造商和两个网络零售商组成的二级供应链为研究对象,考虑产品的网络贴合度和网络广告计费特征,构建基于溢出效应的期望需求模型,通过博弈论方法给出了完全不合作、合作、半合作、战略联盟等4种模式下的均衡解,并对以上4种均衡结果进行比较分析。研究结果表明:无论在何种模式下,制造商批发价格与产品的网络贴合度成反比;固定位网络广告投资额和网络广告投资总额与产品的网络贴合度成正比,固定位网络广告投资额与溢出效应成反比;合作状态下的利润总额通常情况下较低;当产品的网络贴合度超过一定阈值范围时,采用战略联盟使得供应链成员利润最大化。     

神经网络全局势函数在多相催化中的应用

当今的多相催化研究需要新的技术和方法从原子尺度上表征活性中心结构和反应中间体。本文作者课题组近期开发了理论模拟新技术来探索催化剂活性位点结构，即基于神经网络势函数的大规模原子模拟（LASP）软件中实现的全局神经网络势函数计算方法。本文介绍了该方法可以显著降低催化体系的计算代价，而维持与密度泛函理论同一级别的计算精度，从而解决多相催化中的许多复杂问题。本文对神经网络势函数方法的实现细节和目前已实现的应用场景进行了详细介绍。神经网络势函数可以用来预测材料晶体结构，理解高压氢化条件下TiO₂表面的结构演化和确定三元氧化物ZnCrO晶相中合成气制甲醇活性位点。最后文章分析了神经网络势函数的局限性和今后可能的三个研究方向，即材料性质预测、多元素体系神经网络势函数构造和化学反应拟合。