Evaluation of the degree of rate control via automatic differentiation

The degree of rate control (DRC) quantitatively identifies the kinetically relevant (sometimes known as rate-limiting) steps of a complex reaction network. This concept relies on derivatives which are commonly implemented numerically, for example, with finite differences (FDs). Numerical derivatives are tedious to implement, and can be problematic, and unstable or unreliable. In this study, we demonstrate the use of automatic differentiation (AD) in the evaluation of the DRC. AD libraries are increasingly available through modern machine learning frameworks. Compared with the FDs, AD provides solutions with higher accuracy with lower computational cost. We demonstrate applications in steady-state and transient kinetics. Furthermore, we illustrate a hybrid local-global sensitivity analysis method, the distributed evaluation of local sensitivity analysis, to assess the importance of kinetic parameters over an uncertain space. This method also benefits from AD to obtain high-quality results efficiently.     

In situ Raman spectroscopic study towards the growth and excellent HER catalysis of Ni/Ni(OH)2 heterostructure

The electrochemical water splitting to produce H₂ in high efficiency with earth-abundant-metal catalysts remains a challenge. Here, we describe a simple “cyclic voltammetry + ageing” protocol at room temperature to activate Ni electrode (AC-Ni/NF) for hydrogen evolution reaction (HER), by which Ni/Ni(OH)₂ heterostructure is formed at the surface. In situ Raman spectroscopy reveals the gradual growth of Ni/Ni(OH)₂ heterostructure during the first 30 min of the aging treatment and combined with polarization measurements, it suggests a positive relation between the Ni/Ni(OH)₂ amount and HER performance of the electrode. The obtained AC-Ni/NF catalyst, with plentiful Ni–Ni(OH)₂ interfaces, exhibits remarkable performance towards HER, with the low overpotential of only 30 mV at a H₂-evolving current density of 10 mA/cm² and 153 mV at 100 mA/cm², as well as a small Tafel slope of 46.8 mV/dec in 1 M KOH electrolyte at ambient temperature. The excellent HER performance of the AC-Ni/NF could be maintained for at least 24 h without obvious decay. Ex situ experiments and in situ electrochemical-Raman spectroscopy along with density functional theory (DFT) calculations reveal that Ni/Ni(OH)₂ heterostructure, although partially reduced, can still persist during HER catalysis and it is the Ni–Ni(OH)₂ interface reducing the energy barrier of H1 adsorption thus promoting the HER performance.     

Owner’s Risk Allocation and Contractor’s Role Behavior in a Project: A Parallel-mediation Model

Risk allocation decisions are of critical importance in project management. The present study proposes an explanation for how risk allocation in a contract motivates a contractor to cooperate with a project owner. Theories of risk allocation and trust were used to motivate the research. Using a survey methodology, we collected data concerning 124 construction projects in China. We found that risk allocation influenced the contractor’s role behavior through the contractor’s feeling of being trusted but not the contractor’s trust in the owner. Feeling of being trusted partially mediated the effect of risk allocation on the contractor’s in-role (i.e., contractual) behavior and fully mediated the effect on extra-role behavior. The study introduces a social and psychological view of the impacts of risk allocation to the project and engineering management literature. We contribute to theory by arguing and demonstrating the mediating effect of trust on the relationship between risk allocation and contractor behavior. From a practical standpoint, we conclude that contractual risk allocation has a significant impact on building a trusting relationship between owners and contractors and that contractors who feel trusted perform both contractually mandated actions and actions external to the contract more diligently, resulting in the likelihood of improved outcomes for both parties.     

神经网络用于三元分子混合物密度与粘度的预测

以二元系实验为基础，利用反向转播算法训练神经网络，构造混合物组成，温度等与物性关系的模型，用于对４个三元混合物体系（１）邻二甲苯－间二甲苯－对二甲苯；（２）四氯化碳－环己烷－２－丙醇；（３）甲醇－丙酮－水；（４）水－甲醇－乙二醇的密度和５个三元混合物体系（１）信甲苯－间二甲苯－对二甲苯；（２）四氯化碳－环己烷－２－丙醇；（３）氯仿－２－丙醇－２－丁醇；（４）甲醇－丙酮－水；（５）乙醇－甲醇－水的粘     

压力容器用封头制造质量控制和专业化生产发展方向

中国法规首次对压力容器等特种设备用封头实施制造资格许可和强制的监督检验制度。本文根据法规标准的规定,对压力容器封头制造质量控制和专业化生产发展方向的要求作一系统的综述,以提高压力容器产品的整体质量,确保特种设备安全万无一失。     

高支化度酯类增塑剂的结构鉴定

利用AV50 0核磁共振波谱仪鉴定了一种从聚氨酯材料中分离出的增塑剂。这是一种新型的性能优良的耐迁移性脂肪族增塑剂。使用的手段有红外光谱 ,1 H NMR ,1 3C NMR ,1 3C 1 HCOSY ,1 H 1 HCOSY以及DEPT等技术。     

流体运动估计光流算法研究综述

对流体图像序列进行运动分析一直是流体力学、医学和计算机视觉等领域的重要研究课题。从图像对中提取的密集精确的速度矢量场能够为许多领域提供有价值的信息,基于光流法的流体运动估计技术因其独特的优势成为一个有前途的方向。光流法可以获得具有较高分辨率的密集速度矢量场,在小尺度精细结构的测量上有所改进,弥补了基于相关分析法的粒子图像测速技术的不足。此外,光流方法还可以方便的引入各种物理约束,获得较为符合流体运动特性的运动估计结果。为了全面反映基于光流法的流体运动估计算法的研究进展,本文在广泛调研相关文献的基础上,对国内外具有代表性的论文进行了系统阐述。首先介绍了光流法的基本原理,然后将现有算法按照要解决的突出问题进行分类：结合流体力学知识的能量最小化函数,提高对光照变化的鲁棒性,大位移估计和消除异常值。对每类方法,从问题解决过程的角度予以介绍,分析了各类突出问题中现有算法的特点和局限性。最后,总结分析了流体运动估计技术当前面临的问题和挑战,并对未来基于光流法的运动估计算法的研究方向和研究重点进行了展望。     

黄河流域作物生产与消费实体水-虚拟水耦合流动时空演变与驱动力分析

愈加有限的水资源是黄河流域生态保护和高质量发展面临的最主要矛盾和瓶颈。在部门用水竞争持续加剧的同时,内嵌在农产品中的虚拟水流动现象日趋频繁。本文以作物生产水足迹和虚拟水流动为表征参数,量化2000—2014年间黄河流域主要作物实体水-虚拟水耦合流动关键过程及其时空演变;从人口、社会经济、农业发展和居民消费4方面,运用扩展STIRPAT模型辨识其关键社会经济驱动因子。结果显示:黄河流域作物单产水平增加有效降低了作物单产水足迹,有效控制了作物生产总水足迹规模;随小麦、玉米和苹果等作物输出,流域作物虚拟水流动规模显著增加,2014年流域虚拟水总输出量占流域作物生产耗水的41%;人口和人均GDP对作物生产水足迹和虚拟水进出口量均起促进作用。     

基于元胞自动机的交通流分析

结合元胞自动机的理论,对车辆运行建立了交通流数学模型.通过C++软件描述了运行车辆除超车之外靠右行规则下,交通流量随换道概率变化的情况;通过Matlab软件进行仿真模拟,揭示了交通密度在右行规则控制下所形成的交通流的规律性.结果表明:在靠右行驶规则下,适当的转向概率和车速有利于交通流量的提升.