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。     

Functional Causality between Oil Prices and GDP Based on Big Data

This paper examines the causal relationship between oil prices and the Gross Domestic Product (GDP) in the Kingdom of Saudi Arabia. The study is carried out by a data set collected quarterly, by Saudi Arabian Monetary Authority, over a period from 1974 to 2016. We seek how a change in real crude oil price affects the GDP of KSA. Based on a new technique, we treat this data in its continuous path. Precisely, we analyze the causality between these two variables, i.e., oil prices and GDP, by using their yearly curves observed in the four quarters of each year. We discuss the causality in the sense of Granger, which requires the stationarity of the data. Thus, in the first Step, we test the stationarity by using the Monte Carlo test of a functional time series stationarity. Our main goal is treated in the second step, where we use the functional causality idea to model the co-variability between these variables. We show that the two series are not integrated; there is one causality between these two variables. All the statistical analyzes were performed using R software.     

Direct Z-scheme photocatalytic overall water splitting on two dimensional MoSe2/SnS2 heterojunction

The direct Z-scheme photocatalysts for overall water decomposition have aroused much concern on account of their strong redox ability and efficient separation of photogenerated electron-hole pairs. In the present work, we have constructed the two dimensional (2D) van der Waals (vdW) MoSe₂/SnS₂ heterojunction and investigated its electronical and optical properties by applying hybrid functional calculations. The calculated band structures have implied that the MoSe₂/SnS₂ heterostructure as a direct Z-scheme photocatalyst can make the best of visible light. The induced built-in electric field can effectively improve the separation efficiency of the photoinduced carriers. Moreover, compared with the MoSe₂ and SnS₂ monolayers, the absorption intensity of MoSe₂/SnS₂ heterojunction is reinforced in the visible light range. Therefore, MoSe₂/SnS₂ nanocomposite shows a bright application prospect as a direct Z-scheme visible-light-driven photocatalyst for overall water splitting.     

Application of Lyapunov's Methods for Analyzing the Stability of a Tubular Chemical Reactor with Recycle

The first and second Lyapunov methods were adapted to analyze the stability of a tubular chemical reactor with recycle. The criterion of local stability in the form of inequalities was derived using Lyapunov's first method. It is an explicit algebraic form, despite the fact that the mathematical model of the reactor is a partial differential problem with a boundary condition. As part of the second Lyapunov method, a mathematical criterion for non-local stability was derived in the form of an increase of Lyapunov's function. Both criteria are presented on graphs.     

A note on stability analysis of 2-D linear discrete systems based on the Fornasini–Marchesini second model: Stability with asymmetric Lyapunov matrix

A recently reported Lyapunov based criterion (Singh (2014) [7]) for the asymptotic stability of two-dimensional (2-D) linear discrete systems described by the Fornasini–Marchesini second local state-space (FMSLSS) model is reviewed. It is established in this paper that, despite utilizing a more general Lyapunov matrix, Singh's criterion will never lead to an enhanced stability region in the parameter-space as compared to that obtainable via Hinamoto–Lu's criterion.     

Theoretical investigation of the interaction between aromatic sulfur compounds and [BMIM]+[FeCl4]− ionic liquid in desulfurization: A novel charge transfer mechanism

In this work, interaction nature between a group of aromatic sulfur compounds and [BMIM]⁺[FeCl₄]⁻ have been investigated by density functional theory (DFT). A coordination structure is found to be critical to the mechanism of extractive desulfurization. Interaction energy and extractive selectivity follow the order: thiophene (TH) < dibenzothiophene (DBT) ≈ benzothiophene (BT). Alkylation of TH or BT (e.g. 3-methylthiophene, and 3-methylbenzothiophene) leads to a stronger interaction with ionic liquid, but steric hindrance effects of some alkylic derivatives (e.g. 2,7-dimethylbenzothiophene) lead to a weaker interaction with ionic liquid. The mechanism of extractive desulfurization is attributed to the charge transfer effect. During extractive desulfurization, electrons on aromatic sulfur compounds transfer into the Lewis part of ionic liquid, namely, [FeCl₄]⁻. Furthermore, it is better to consider the Lewis acidity of Fe-containing ionic liquid by the whole unit (such as [FeCl₄]⁻ and aromatic sulfur compounds (X)) rather than only Fe or S atom.     

State feedback integral control for a rotary direct drive servo valve using a Lyapunov function approach

This paper concerns a state feedback integral control using a Lyapunov function approach for a rotary direct drive servo valve (RDDV) while considering parameter uncertainties. Modeling of this RDDV servovalve reveals that its mechanical performance is deeply influenced by friction torques and flow torques; however, these torques are uncertain and mutable due to the nature of fluid flow. To eliminate load resistance and to achieve satisfactory position responses, this paper develops a state feedback control that integrates an integral action and a Lyapunov function. The integral action is introduced to address the nonzero steady-state error; in particular, the Lyapunov function is employed to improve control robustness by adjusting the varying parameters within their value ranges. This new controller also has the advantages of simple structure and ease of implementation. Simulation and experimental results demonstrate that the proposed controller can achieve higher control accuracy and stronger robustness.     

First-principles density functional calculations of physical properties of orthorhombic Au2Al crystal

The study attempts to perform a systematical investigation of the thermodynamic, mechanical and electronic properties of orthorhombic Au₂Al crystal by using first-principles calculations incorporated with a quasi-harmonic Debye model. In addition, their temperature, hydrostatic pressure and direction dependences are also addressed. The investigation begins with evaluation of the equilibrated lattice constants and elastic constants of Au₂Al single crystal. Next, the mechanical features of the single crystal, such as ductile-brittle characteristic and elastic anisotropy, are assessed based on the Cauchy pressures, shear anisotropy factors and directional Young's modulus. Alternatively, the pressure-dependence of polycrystalline mechanical properties of Au₂Al, including bulk, shear and Young's moduli, and ductility, brittleness and microhardness characteristics are also estimated. Furthermore, the study also characterizes the temperature-dependence of thermodynamic properties of Au₂Al single crystal, namely, Debye temperature and heat capacity. At last, electronic characteristic analysis is carried out to predict the electronic band structures and density of states profiles of the crystal.The calculation results indicate that Au₂Al crystal is an elastically anisotropic material at zero pressure and a highly ductile material with low stiffness. In addition, the Young's moduli of the crystal would be markedly enhanced with the increase of the hydrostatic pressure. It is also found that the heat capacity of Au₂Al at low temperature strictly sticks to the Debye T³ law.