供应链视角下的增值税改革影响研究

构建了一个制造商和一个零售商所组成的两级供应链模型,研究增值税税率下调对供应链决策和社会福利的影响.结果表明,下调制造商、零售商增值税税率都会使产品零售价降低,提高零售商和制造商的利润.下调增值税税率给制造商带来的利润增量大于给零售商带来的利润增量.制造商税率下调导致批发价降低,零售商税率下调反而提高批发价.社会福利的变化趋势与潜在需求规模有关.当潜在需求规模较高时,社会福利总是随降税幅度的增大而增大,且税率降低后的社会福利大于税率降低前;当潜在需求规模中等时,社会福利随降税幅度的增大而减小,但税率降低后的社会福利仍大于税率降低前;当潜在需求规模较小时,社会福利随降税幅度的增大而减小,增值税税率下调损害了社会福利.     

大一学生实验室安全教育实效研究*

为考查线上线下混合安全教育模式实施后的实际效果,对天津理工大学化工、环安、机械、材料学院2020级大一学生进行实验室安全知识测试。结果表明:接受线上线下混合安全教育的大一学生安全知识的掌握情况较好;不足之处在于学生普遍对应急处置知识掌握较差。因此,在后续安全教育过程中,仍需进一步优化安全教育内容与模式,全面推进全员、全程安全教育。     

Benchmarking of Density Functionals for the Description of Optical Properties of Newly Synthesized π-Conjugated TADF Blue Emitters

Computational modeling of the optical characteristics of organic molecules with potential for thermally activated delayed fluorescence (TADF) may assist markedly the development of more efficient emitting materials for organic light-emitting diodes. Recent theoretical studies in this area employ mostly methods from density functional theory (DFT). In order to obtain accurate predictions within this approach, the choice of a proper functional is crucial. In the current study, we focus on testing the performance of a set of DFT functionals for estimation of the excitation and emission energy and the excited singlet-triplet energy gap of three newly synthesized compounds with capacity for TADF. The emitters are designed specifically to enable charge transfer by π-electron conjugation, at the same time possessing high-energy excited triplet states. The functionals chosen for testing are from various groups ranging from gradient-corrected through global hybrids to range-separated ones. The results show that the monitored optical properties are especially sensitive to how the long-range part of the exchange energy is treated within the functional. The accurate functional should also be able to provide well balanced distribution of the π-electrons among the molecular fragments. Global hybrids with moderate (less than 0.4) share of exact exchange (B3LYP, PBE0) and the meta-GGA HSE06 are outlined as the best performing methods for the systems under study. They can predict all important optical parameters correctly, both qualitatively and quantitatively.     

水热法制备二氧化锡/钨酸铋复合光催化材料及其催化活性研究

本文用水热法制备了正交晶系的纳米球状结构的二氧化锡和正交晶系的由片状聚集成球状结构的钨酸铋,并且对二者进行了复合,制备出了二氧化锡/钨酸铋复合光催化材料。采用X射线衍射(XRD)、扫描电子显微镜(SEM)、比表面积测试仪(BET)、紫外可见分光光度计等技术对复合样品的结构、形貌、比表面积、孔容孔径和光学性质进行了表征。用碘钨灯模拟太阳光,分别以二氧化锡、钨酸铋和二氧化锡/钨酸铋复合材料为催化剂降解罗丹明B(RhB),研究所制备的二氧化锡/钨酸铋复合材料的光催化活性。光催化90 min时二氧化锡、钨酸铋和二氧化锡/钨酸铋对罗丹明B的降解率分别是9%、22%和30%。实验结果表明,在可见光下,二氧化锡/钨酸铋复合材料的光催化活性要高于单一的二氧化锡和钨酸铋。     

The Role of Radical Bridges in Polynuclear Single-Molecule Magnets

Employing radical bridges between anisotropic metal ions has been a viable route to achieve high-performance single-molecule magnets (SMMs). While the bridges have been mainly considered for their ability to promote exchange interactions, the crystal-field effect arising from them has not been taken into account explicitly. This lack of consideration may distort the understanding and limit the development of the entire family. To shed light on this aspect, herein we report a theoretical investigation of a series of N -radical-bridged diterbium complexes. It is found that while promoting strong exchange coupling between the terbium ions, the N -radical induces a crystal field that interferes destructively with that of the outer ligands, and thus reduces the overall SMM behavior. Based on the theoretical results, we conclude that the SMM behavior in this series could be further maximized if the crystal field of the outer ligands is designed to be collinear with that of the radical bridge. This conclusion can be generalized to all exchange-coupled SMMs.     

Phosphoric-Acid Retention in High-Temperature Proton-Exchange Membranes

Great efforts have been conducted to develop high temperature proton exchange membrane fuel cell (HT-PEMFC) due to its features of enhanced electrocatalyst reactivity, simplified hydrothermal management system and high CO tolerance of catalysts, and remarkable progress has been achieved. However, the easy leaching of phosphoric acid (PA) from the membranes during operation limits its commercial scale-up in complicated environments. This concept here mainly focuses on the recent developments for mitigation of PA loss in PEMs. The probable mechanisms of PA loss are proposed. The approaches to improve PA retention for example via introduction of phosphonic acid by covalent bond, using ion-pairs interaction and siphoning effect, and blending with inorganic nanoparticles are described in detail. Among these strategies, the siphoning effect from the intrinsic microporous PEMs is the most efficient and enables the cell to operate flexibly within a broad temperature range. Therefore, this concept may provide new ideas for the scientists to retain PA, to improve the cell performance and expand the potential applications of PA doped PEMs at elevated humidity and wide temperature range.     

Fast Cysteine Bioconjugation Chemistry

Cysteine bioconjugation serves as a powerful tool in biological research and has been widely used for chemical modification of proteins, constructing antibody-drug conjugates, and enabling cell imaging studies. Cysteine conjugation reactions with fast kinetics and exquisite selectivity have been under heavy pursuit as they would allow clean protein modification with just stoichiometric amounts of reagents, which minimizes side reactions, simplifies purification and broadens functional group tolerance. In this concept, we summarize the recent advances in fast cysteine bioconjugation, and discuss the mechanism and chemical principles that underlie the high efficiencies of the newly developed cysteine reactive reagents.     

单层MXene纳米片Ti2N电磁特性的过渡金属(Sc、V、Zr)掺杂效应

二维材料MXene纳米片由于具有较大的比表面积和较高的电子迁移率而受到广泛的关注。本文采用基于密度泛函理论的第一性原理计算,对单层MXene纳米片Ti₂N电磁特性的过渡金属(Sc、V、Zr)掺杂效应进行了系统研究。结果表明,所有过渡金属掺杂体系结合能均为负值,结构均稳定;其中Ti₂N-Sc体系的形成能为-2.242 eV,结构更易形成,且保持稳定;掺杂后Ti₂N-Sc、Ti₂N-Zr体系磁矩增大;此外,Ti₂N-Sc体系中保留了较高的自旋极化率,达到84.9%,可预测该体系在自旋电子学中具有潜在的应用价值。