Ti0.33WO3电子结构和太阳辐射屏蔽性能第一性原理研究

节能减排已成为当今社会发展的主题,对节约能源、提高太阳能的高效综合利用的新型窗用透明隔热材料的理论设计和研究尤其重要.本文采用基于密度泛函理论的计算方法,研究了六方相三氧化钨Ti掺杂前、后的晶格参数、电子能带结构、形成能和光学性质.研究结果表明,Ti掺杂后晶格体积增大,系统能量降为负值,体系具有更好的稳定性;掺杂后电子能带结构发生很大的变化,但材料仍保持n型电导率;随之,其光学性质也发生改变,掺杂前h-WO3无近红外吸收性能,掺杂后的Ti0.33WO3具有很强的近红外吸收性能.在此基础上研究了Ti掺杂h-WO3前、后的太阳辐射屏蔽性能,掺杂前无太阳辐射屏蔽性能;掺杂后的Ti0.33WO3薄膜具有可见光高透明、近红外屏蔽的性能.计算结果为Ti掺杂h-WO3在窗用透明隔热材料方面的研究提供了理论依据.     

Electrochemical characteristics of the dynamic progression of erosion-corrosion under different flow conditions and their effects on corrosion rate calculation

Journal of Solid State Electrochemistry - The erosion-corrosion performance of X65 carbon steel at different flow conditions was electrochemically studied. Results show that the anodic polarization...     

Conserved quantities and adiabatic invariants of fractional Birkhoffian system of Herglotz type

In order to further study the dynamical behavior of nonconservative systems,we study the conserved quantities and the adiabatic invariants of fractional Brikhoffian systems with four kinds of different fractional derivatives based on Herglotz differential variational principle.Firstly,the conserved quantities of Herglotz type for the fractional Brikhoffian systems based on Riemann-Liouville derivatives and their existence conditions are established by using the fractional Pfaff-Birkhoff-d Alembert principle of Herglotz type.Secondly,the effects of small perturbations on fractional Birkhoffian systems are studied,the conditions for the existence of adiabatic invariants for the Birkhoffian systems of Herglotz type based on Riemann-Liouville derivatives are established,and the adiabatic invariants of Herglotz type are obtained.Thirdly,the conserved quantities and adiabatic invariants for the fractional Birkhoffian systems of Herglotz type under other three kinds of fractional derivatives are established,namely Caputo derivative,Riesz-Riemann-Liouville derivative and Riesz-Caputo derivative.Finally,an example is given to illustrate the application of the results.     

Laser stripe extraction in additive manufacturing based on spatiotemporal noise regularization

Optical Review - The optical three-dimensional (3D) measurement technique based on the laser stripe has become increasingly important in additive manufacturing, which is necessary to extract the...     

VEGA: visual comparison of phylogenetic trees for evolutionary genome analysis (ChinaVis 2019)

In the field of evolutionary genome analysis, biologists seek to identify important genes or chromosome regions by comparing phylogenetic trees and analyzing the mutation at which locus might affect phenotypic traits. Unfortunately, the tree comparison and accompanying analysis are often performed manually. In this paper, we characterize the workflow of evolutionary genome analysis and present a task analysis for the fundamental questions asked by biologists during the analysis procedure. We propose two algorithms to enable quantitative tree comparison. One is to measure the differences between corresponding leaf nodes on two trees, and the other is to compute the classification inconsistency of each leaf node by comparing tree structure with a given biological classification. Configuring with the obtained difference and inconsistency, we present a visual analysis system, visual comparison of phylogenetic trees for evolutionary genome analysis, which not only enables biologists to intuitively explore trees but also identify locus which affects their traits by comparing SNP variants of selected leaf nodes. We conclude with case studies from two biologists who used our system to augment their previous manual analysis workflow and demonstrate that our system can reveal more insight.     

Direct Transformation of Arenols Based on C—O Activation

In the view of substrate availability, atomic efficiency and cost, directly using arenols as coupling partners in cross‐coupling, would be one of the most attractive goals. Up to date, many efforts have been made to activate the C—O bond of phenols with different strategies, for example, through in‐situ formed intermediates, through a catalytic reductive dearomatization‐condensation‐rearomatization sequence or catalytic deoxygenation. In this review, we summarized recent advances in cross‐couplings of arenols as the electrophiles via C—O activation.     

Determination of the Absolute Configuration of Super-Carbon-Chain Compounds by a Combined Chemical,Spectroscopic, and Computational Approach: Gibbosols A and B

Marine dinoflagellates produce remarkable organic molecules, particularly those with polyoxygenated long-carbon-chain backbones, namely super-carbon-chain compounds (SCCCs), characterized by the presence of numerous stereogenic carbon centers on acyclic polyol carbon chains. Even today, it is a challenge to determine the absolute configurations of these compounds. In this work, the planar structures and absolute configurations of two highly flexible SCCCs, featuring either a C₆₉- or C₇₁-linear carbon backbone, gibbosols A and B, respectively, each containing thirty-seven stereogenic carbon centers, were unambiguously established by a combined chemical, spectroscopic, and computational approach. The discovery of gibbosols A and B with two hydrophilic acyclic polyol chains represents an unprecedented class of SCCCs. A reasonable convergent strategy for the biosynthesis of these SCCCs was proposed.     

From Glucose to Polymers: A Continuous Chemoenzymatic Process

Efforts to synthesize degradable polymers from renewable resources are deterred by technical and economic challenges; especially, the conversion of natural building blocks into polymerizable monomers is inefficient, requiring multistep synthesis and chromatographic purification. Herein we report a chemoenzymatic process to address these challenges. An enzymatic reaction system was designed that allows for regioselective functional group transformation, efficiently converting glucose into a polymerizable monomer in quantitative yield, thus removing the need for chromatographic purification. With this key success, we further designed a continuous, three-step process, which enabled the synthesis of a sugar polymer, sugar poly(orthoester), directly from glucose in high yield (73 % from glucose). This work may provide a proof-of-concept in developing technically and economically viable approaches to address the many issues associated with current petroleum-based polymers.     

Precisely Controlled Multidimensional Covalent Frameworks: Polymerization of Supramolecular Colloids

Rapid and selective removal of micropollutants from water is important for the reuse of water resources. Despite hollow frameworks with specific functionalized porous walls for the selective adsorption based on a series of interactions, tailoring a stable shape of nanometer- and micrometer-sized architectures for the removal of specific pollutants remains a challenge. Here, exactly controlled sheets, tubes, and spherical frameworks were presented from the crosslinking of supramolecular colloids in polar solvents. The frameworks strongly depended on the architecture of original supramolecular colloids. As the entropy of colloids increased, the initial laminar framework rolled up into hollow tubules, and then further curled into hollow spheres. These shape-persistent frameworks showed unprecedented selectivity as well as specific recognition for the shape of pollutants, thus contributing to efficient pollutant separation.     

Pyridinium-functionalized metalloporphyrins as bifunctional catalysts for cycloaddition of epoxides and carbon dioxide

New pyridinium-functionalized metalloporphyrins MEtPpBr₄ (M = Zn²⁺, Co²⁺, Ni²⁺, Cu²⁺; EtPp = 5, 10, 15, 20-tetra(4-(3-(N-ethyl-4-pyridyl)pyrazolyl)phenyl)porphyrin) were synthesized as bifunctional catalysts for the cycloaddition reactions of epoxides and CO₂. The effects of catalyst loading, CO₂ pressure, reaction temperature and time on catalytic activity were investigated. ZnEtPpBr₄ ( 1 ) and CoEtPpBr₄ ( 2 ) exhibited efficient activities in the cycloaddition reactions of various epoxides with CO₂ as at 120 °C under 2 MPa of CO₂ pressure without solvent. Most of corresponding cyclic carbonates could be obtained in almost quantitative yields and > 99.9% selectivity with molar ratio of epoxide/catalyst 2222 after 8 hr of reaction.