On error estimates of some higher order projection and penalty-projection methods for Navier-Stokes equations

Summary This paper is a continuation of our previous work [10] on projection methods. We study first existing higher order projection schemes in the semidiscretized form for the Navier-Stokes equations. One error analysis suggests that the precision of these schemes is most likely plagued by the inconsistent Neumann boundary condition satisfied by the pressure approximations. We then propose a penalty-projection scheme for which we obtain improved error estimates.This work is partially supported by NSF grant MS-8802596.     

A donor–acceptor complex enables the synthesis of E-olefins from alcohols,amines and carboxylic acids

Olefins are prevalent substrates and functionalities. The synthesis of olefins from readily available starting materials such as alcohols, amines and carboxylic acids is of great significance to address the sustainability concerns in organic synthesis. Metallaphotoredox-catalyzed defunctionalizations were reported to achieve such transformations under mild conditions. However, all these valuable strategies require a transition metal catalyst, a ligand or an expensive photocatalyst, with the challenges of controlling the region- and stereoselectivities remaining. Herein, we present a fundamentally distinct strategy enabled by electron donor–acceptor (EDA) complexes, for the selective synthesis of olefins from these simple and easily available starting materials. The conversions took place via photoactivation of the EDA complexes of the activated substrates with alkali salts, followed by hydrogen atom elimination from in situ generated alkyl radicals. This method is operationally simple and straightforward and free of photocatalysts and transition-metals, and shows high regio- and stereoselectivities.

A visible-light-induced defunctionalization strategy for the synthesis of olefins by using easily available alcohols, amines and carboxylic acids as starting materials is demonstrated.     

宇宙射线缪子成像技术在中国的研究进展

宇宙射线缪子成像是一种新型的绿色核成像技术,近年来发展迅速。该技术利用天然的缪子射线对物体实现无损、高精度的三维成像。国内多所高校和研究机构已开展了一些缪子成像技术的相关研究,包括系统研发、场景应用和少量的成像算法研究。本文针对两种不同原理的缪子成像在国内的研究进行了综述,通过一些典型案例的介绍,展现该技术在经济、文化和社会方面的巨大价值和潜力。我国幅员辽阔、工业体系完善,缪子成像技术在多个领域具有广泛的应用需求。随着相关研究的深入推进,该技术在未来将取得持续发展并得到广泛应用,在文物保护与挖掘、矿藏勘探、基础设施结构监测、泥石流自然灾害预警等产业端发挥重要作用。     

无机元素与计量学模型结合的半夏产地溯源研究

目的:建立不同产地半夏无机元素的分析方法和溯源体系,为半夏药材的质量控制和道地性评价提供技术支持。方法:采用电感耦合等离子体质谱法(ICP-MS)和电感耦合等离子体原子发射光谱法(ICP-AES)对我国6个主产区72份半夏样品中K、Ca、Na、Mg、Al等37种无机元素的含量进行测定,并采用方差分析、主成分分析、因子分析等计量学方法进行统计与评价。通过对比BP-神经网络算法、K-最近邻算法、最小二乘支持向量机等多种模式识别方法,探索适合半夏产地溯源的最佳模型。结果:不同产地半夏中无机元素的构成各具特征,各无机元素含量在产地间差异显著(P＜0.05),其中La、Pb、As、Na、Bi、Hg、Sn、Cd、Ag 9种元素在不同产区间的差异最为明显;3D-plots图显示不同产地半夏样品分布相对集中,具备产地分类的可行性;KNN分类模型(曼哈顿距离)是半夏产地溯源的最佳方法,测试集的正确率达到100%。结论:无机元素分析技术结合适当的计量学模型可以实现半夏的产地溯源。     

Towards the rational design of Pt-based alloy catalysts for the low-temperature water-gas shift reaction: from extended surfaces to single atom alloys

The rational design of Pt-based catalysts for the low-temperature water-gas-shift (LT-WGS) reaction is an active research field because of its important role played in the fuel cell-based hydrogen economy, especially in mobile applications. Previous theoretical analyses have suggested that Pt alloys, leading to a weaker CO binding affinity than the Pt metal, could help alleviate CO poisoning and thus should be promising catalysts of the LT-WGS reaction. However, experimental research along this line was rather ineffective in the past decade. In the present work, we employed the state-of-the-art kinetic Monte Carlo (KMC) simulations to examine the influences of the electronic effect by introducing sub-surface alloys and/or core–shell structures, and the synergetic effect by introducing single atom alloys on the catalytic performance of Pt-alloy catalysts. Our KMC simulations have highlighted the importance of the OH binding affinity on the catalyst surfaces to reduce the barrier of water dissociation as the rate determining step, instead of the CO binding affinity as has been emphasized before in conventional mean-field kinetic models. Along this new direction of catalyst design, we found that Pt–Ru synergetic effects can significantly increase the activity of the Pt metal, leading to Ru_1–3@Pt alloys with a tetrahedron site of one surface-three subsurface Ru atoms on the Pt host, showing a turnover frequency of about five orders of magnitude higher than the Pt metal.

KMC simulations show that decreasing the barrier of H₂O decomposition is more beneficial than decreasing the CO binding affinity in LT-WGS, while the latter was overemphasized by MF-MKM. Here Ru_1–3@Pt alloy is proposed as a promising catalyst.     

大钟拍声的调整实验

阐明大钟拍声的发生原理,并用大钟振动拍的理论模型说明拍的特性,从而控制清晰度。在实验钟上附着质量,根据附着质量位置的不同,能够改变其非对称程度,进一步调整拍频,同时用有限元分析的结果和等效圆环理论计算的结果对比。引入等效圆环理论,通过建立一个理论上带有附加质量的轴对称圆环模型,达到具有和大钟相同的振动特性。根据模型,得到在大钟特定位置附加的质量,以同时调整所需拍的清晰度和周期。在大钟多个位置进行实验,并进行有限元分析,验证了该理论的有效性。