Macroscopic and Microscopic Structures of Cesium Lead Iodide Perovskite from Atomistic Simulations

A first‐principles‐based effective Hamiltonian is developed and employed to investigate finite‐temperature structural properties of a prototype of perovskite halides, that is CsPbI₃. Such simulations, when using first‐principles‐extracted coefficients, successfully reproduce the existence of an orthorhombic Pnma state and its iodine octahedral tilting angles around room temperature. However, they also yield a direct transformation from Pnma to cubic $Pm\overline{3}m$ upon heating, unlike measurements that reported the occurrence of an intermediate long‐range‐tilted tetragonal P4/mbm phase in‐between the orthorhombic and cubic phases. Such disagreement, which may cast some doubts about the extent to which first‐principle methods can be trusted to mimic hybrid perovskites, can be resolved by “only” changing one short‐range tilting parameter in the whole set of effective Hamiltonian coefficients. In such a case, some reasonable values of this specific parameter result in the predictions that i) the intermediate P4/mbm state originates from fluctuations over many different tilted states; and ii) the cubic $Pm\overline{3}m$ phase is highly locally distorted and develops strong transverse antiphase correlation between first‐nearest neighbor iodine octahedral tiltings, before undergoing a phase transition to P4/mbm under cooling.     

Evolutionary collective behavior decomposition model for time series data mining

In this research, we propose a novel framework referred to as collective game behavior decomposition where complex collective behavior is assumed to be generated by aggregation of several groups of agents following different strategies and complexity emerges from collaboration and competition of individuals. The strategy of an agent is modeled by certain simple game theory models with limited information. Genetic algorithms are used to obtain the optimal collective behavior decomposition based on history data. The trained model can be used for collective behavior prediction. For modeling individual behavior, two simple games, the minority game and mixed game are investigated in experiments on the real-world stock prices and foreign-exchange rate. Experimental results are presented to show the effectiveness of the new proposed model.     

不同晶相结构ZrO2负载铜基催化剂用于二乙醇胺脱氢反应

通过制备不同晶相结构〔单斜相(m-ZrO_2)、四方相(t-ZrO_2)和无定型(a-ZrO_2)〕ZrO_2载体,再通过沉积沉淀法制得Cu/m-ZrO_2、Cu/t-ZrO_2和Cu/a-ZrO_2催化剂,分别用于催化二乙醇胺脱氢合成亚氨基二乙酸反应。采用XRD、氮气物理吸附脱附、XPS、H_2-TPR、CO_2-TPD对催化剂的结构进行了表征。结果表明,Cu/m-ZrO_2催化剂界面更加有利于Cu~+/Cu~0稳定存在,具有更多的碱性位点,且抗氧化性较好。在二乙醇胺脱氢反应中,Cu/m-ZrO_2催化剂性能最好,反应时间为2.5 h,亚氨基二乙酸收率为97.64%。     

新形势下普通高校大学生行为管理模式研究

高校是培养人才的摇篮,肩负着科教兴国、人才强国两大历史性战略任务。由于社会环境的复杂化,人际关系的交错性,新时代的大学生行为状况给高校学生管理工作带来了新的挑战。针对新时期大学生行为特点,我们通过加强党建工作、强化学风建设、做好班级自主管理和深化社会服务四个方面工作进行分析,提出了全面引导、约束、规范和优化大学生的行为的建议和对策,从而有效解决新形势下普通高校学生管理工作的实际困难。     

Developing novel liquid crystal technologies for display and photonic applications

Modern liquid crystal displays (LCDs) require novel technologies, such as new alignment methods to eliminate alignment layers, fast response and long operation time. To this end, we report an overview of recent efforts in LCD technologies devoted to realize more display modes having no alignment layer, faster switching time and low battery consumption. In particular, we overview recent advances on the liquid crystals (LCs) alignment for display applications, which includes superfine nanostructures, polymeric microchannels and polymer stabilized LCs. Furthermore, we analyze the main optical and electro-optical properties of new generation LCDs displays addressing a particular attention to LCs blue phase hosting gold nanoparticles. Moreover, we focus on the progress of electrofluidic displays, which demonstrates characteristics that are similar to LCDs, with attention on various pixel designs, operation principles and possible future trends of the technology.     

Crystallization and spectroscopic properties in Er3+ doped oxyfluorogermanate glass ceramics containing Na

The Er³⁺ doped oxyfluorogermanate glasses, with a composition containing Na element, were synthesized by the conventional melting–quenching technique. When Na element was introduced into the composition of oxyfluorogermanate glass, the crystals behavior was investigated in details. Depending on the annealing procedure supplied, thermal annealing of precursor glasses in the system GeO₂/BaF₂/AlF₃/Na₂O/NaF/ZnO/GdF₃/ErF₃ led to the precipitation of different crystal phase nanocrystals. It was confirmed the nanocrystals in GC600 is orthorhombic NaBaAlF₆ which led to enhance obviously in the UC luminescence of Er³⁺. However, the nanocrystals in G585 led to decrease in the UC luminescence, which indicated few Er ions enter into the lattice of this nanocrystal phase. The reason of the decrease in UC emission intensity of GC585 was analyzed.     

Copper–4,4′-dipyridyl coordination compound as solid reagent for spectrophotometric determination of reducing sugar employing a multicommutation approach

In this work a multicommuted flow system employing copper–4,4′- dipyridyl coordination compound as the solid-phase reagent for the spectrophotometric determination of reducing sugar was developed. The coordination compound was synthesized through a reaction of the 4,4′-dipyridyl and copper (II) nitrate, under hydrothermal conditions. The complex was characterized by infrared spectroscopy (FTIR), power X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive spectrometer (EDS) and thermogravimetric analysis (TGA). Based on the characterization, a multicommuted spectrophotometric procedure for the determination of reducing sugar using copper (II) complex as solid reagent is proposed. The proposed method was based on the redox reaction between a monosaccharide, such as fructose and glucose (reducing sugar) and Cu(II). This reaction, mediated in an alkaline medium, produces a yellow compound that can be determined by absorption electronic spectroscopy (λ_ABS = 420 nm). Under optimum experimental conditions, a linear response ranging from 1.0 to 20.0 g L⁻¹ (R = 0.9978 and n = 5), a detection (3σ criterion) and quantification (10σ criterion) limit estimated at 0.23 and 0.75 g L⁻¹, respectively, a standard deviation relative of 4.7% (n = 7), for a reference solution of 10.0 g L⁻¹ reducing sugar, and a sampling rate of 75 determinations per hour were achieved. The proposed system was applied to the determination of reducing sugars in coconut water and juices. The analysis of ten samples and the application of the t-test to the results found, and those obtained using reference procedures (AOAC), provided no significant differences at a 95% confidence level. This system enabled the analysis of reducing sugar with ease and simplicity, providing a significant economy of the solid reagent (600 μg per determination) and reducing effluent generation.     

Effect of stoichiometry and Cu-substitution on the phase structure and hydrogen storage properties of Ml-Mg-Ni-based alloys

To improve the electrochemical properties of rare-earth–Mg–Ni-based hydrogen storage alloys, the effects of stoichiometry and Cu-substitution on the phase structure and thermodynamic properties of the ...