Computational studies on the radiative and nonradiative processes of luminescent N-heteroleptic platinum(II) complexes

Three N-heteroleptic Pt(II) complexes, [Pt(C^C)(O^O)] [O^O = acetylacetonate, C^C = 1-phenyl-1,2,4-triazol-5-ylidene (1), C^C = 4-phenyl-1,2,4-triazol-5-ylidene (2), C^C = 2-phenylpyrazine (3)] have been investigated with density functional theory (DFT) and time-dependent density functional theory (TDDFT). The radiative decay rate constants of complexes 1–3 have been discussed with the oscillator strength (f_n), the strength of spin–orbit coupling (SOC) interaction between the lowest energy triplet excited state (T₁) and singlet excited states (S_n), and the energy gaps between E(T₁) and E(S_n). To illustrate the nonradiative decay processes, the transition states between triplet metal-centered (³MC) and T₁ states have been optimized and were verified with the calculations of vibrational frequencies and intrinsic reaction coordinate (IRC). In addition, the minimum energy crossing points (MECPs) between ³MC and ground states (S₀) were optimized. At last, the potential energy curves relevant to the nonradiative decay pathways are simulated. The results show that complex 3 has the biggest photoluminescence quantum yield because the complex 3 has the biggest radiative decay rate constant and the smallest nonradiative decay rate constant in complexes 1–3.     

Zinc doped Fe2O3 for boosting Electrocatalytic Nitrogen Fixation to ammonia under mild conditions

Artificial nitrogen fixation is emerging as a promising approach for synthesis of ammonia at mild conditions. Inspired by biological nitrogen fixation based on bacteria containing iron, zinc doped Fe₂O₃ nanoparticles are proposed as an efficient and earth abundant electrocatalyst for converting N₂ to NH₃. In neutral media, it achieves a maximum Faradaic efficiency (FE) of 10.4% and a large NH₃ yield rate of 15.1 μg h^?1 mg^?1_cat. at ?0.5 V vs. reversible hydrogen electrode. This catalyst also exhibits excellent selectivity and stability. Theoretical calculations suggest the reaction follows the associative enzymatic mechanism and it has a barrier of as low as 0.68 eV.     

《宏观经济学》课程教学体系梳理

宏观经济学从资源如何充分利用这一独特的研究视角出发，以国民收入的决定为核心，以从二部门到部门到四部门为横线，从简单模型到扩展模型到总供求模型为纵线，从理论到政策为立线，构造了一个立体的理论框架体系。对宏观经济学的理论脉络进行梳理，能帮助学生提纲挈领地把握宏观经济学的理论体系。     

Evaluation of mathematical equations to predict the theoretical yield of Chilean Gouda cheese

This study was performed to obtain an adequate tool for predicting the yield of Chilean Gouda cheese. The theoretical yields were calculated by applying equations derived from technical references to industrial cheese production and were compared with their own actual yields, thus selecting those equations showing the best correlation with the actual yield.
The manufacturing and ripening of the cheese were controlled through the chemical composition of milk, whey and cheese, and the weight of the product before and after ripening was recorded.
The actual and theoretical yield values derived from each formula were compared using the mean yield graphs. Furthermore, the global concordance coefficient ( W ) of Kendall and Smith was also applied, showing the lack of significant discrepancy between actual and theoretical yield values [ P  > 0.01 ( W  = 27; W ≥  18.48)] for either 3- or 30-day cheeses. Out of the 11 formulae used to measure the yield of cheese, six showing a good correlation between the yields were selected through the comparison of error sums and Pearson correlation analysis. However, two formulae showed the best yield results for practical use.     

数据处理系统性能评价的简单理论模型

提出了一个简单的理论模型．旨在为数据处理系统的性能评价提出一个理论框架．以此框架为基础，可形成实用的简单评估方法．该模型只含两个参数，它们是统计量，可用统计方法确定．     

天然汞的全套中子数据评价

在１０￣（－５）＿ｅＶ－２０ＭｅＶ中子能量范围内对天然汞的中子核数据进行评价。评价内容包括总的、弹性、去弹、总非弹、３０条分立能级、连续非弹、（ｎ，２ｎ）、（ｎ，３ｎ，）、（ｎ，ｎ＇Ｐ）、（ｎ，ｎ＇α）、（ｎ，Ｐ）、（ｎ，α）、（ｎ，ｄ）、（ｎ，ｔ）和（ｎ，γ）截面；次级中子角分布；双微分截面（ＤＤＣＳ）；γ射线产生数据等。评价根据有效实验数据（至１９９３年）和ＵＮＦ－９２￣［１］理论计算。评价数据以ＥＮＤＦ／Ｂ６格式录入中国评价核数据库ＣＥＮＤＬ－２．１版（ＭＡＴ＝１８００），并提供核工程有关部门使用。     

Muscular fatigue and maximum endurance time assessment for male and female industrial workers

A single arm pushing experiment was conducted in an electronic factory in Yantai, China to assess muscular fatigue using the theoretical models of muscular strength and maximum endurance time (MET) developed by Ma et al. (2009). Seventy seven workers, including 38 males and 39 females, participated in the study. The muscular strength of pushing was measured after the subject pushed a stick, with a force of 2.5 kgf, for 0.5, 1.0, 1.5, 2.0, 2.5, and 3.0 min. Fatigue rate was determined based on a regression approach. In addition to the theoretical model, the MET for such a pushing task was also determined using four empirical models in the literature. The results indicated that females were more resistant to muscular fatigue than males in the pushing task. The results of the muscular strength prediction show that the predictability of the muscular strength model is acceptable. The prediction errors for muscular strength for female subjects were significantly lower than those of the male subjects. The predicted MET using the theoretical model, with a group constant k, was highly correlated with those using the empirical models compared in the current study.     

Drying characteristics of porous material immersed in a bed of hygroscopic porous particles fluidized under reduced pressure

A relatively large wet material was immersed in a fluidized bed of hygroscopic porous particle (silica gel beads) under reduced pressure. And then the drying characteristics were compared with those in the case of inert particle (glass beads). The comparison of drying characteristics is performed experimentally and theoretically. In calculation, the water transfer from the sample to the fluidized bed was considered. The calculation results are in good agreement with the experimental data. The effects of the operational conditions (the pressure in the drying chamber and the temperature of the drying gas) on the drying characteristics were also examined in both fluidizing particles.The drying finishes earlier in the case of hygroscopic porous particle than in the case of inert particle regardless of pressure in the drying chamber, since the water transfer from the sample facilitates the drying in the case of hygroscopic porous particles. The temperature decrement in drying appears in the case of inert particle. This phenomenon is also observed in the case of hygroscopic porous particle, but the decrement degree of the temperature is much smaller than that in the case of inert particle. The difference of the minimum temperature in the sample in drying between the cases of hygroscopic porous particle and inert particle is very slight for different pressures in the drying chamber.     

理论力学演示型多媒体课件素材的选取与制作

本文主要论述了理论力学演示型多媒体课件素材选取的基本原则、素材制作和集成方法。     

Theoretical assessment of the catalytic (Pt/TiO2) oxidation of formaldehyde at ambient temperature

A recent article [C. Zhang, H. He, K. Tanaka, Catal. Commun. 6 (2005) 211] investigates the use of a Pt/TiO₂ catalyst for the oxidation of formaldehyde. The findings demonstrate nearly complete oxidation at ambient temperature (25 °C) for values of the surface velocity in the range 5–10 × 10⁴ h⁻¹ and a 45% destruction when using a surface velocity of 20 × 10⁴ h⁻¹.In the present communication, this oxidation was assessed by theoretical considerations of the reaction kinetics. The destruction efficiency was predicted using a first-order reaction rate expression, combined with different theoretical or semi-empirical equations for the intrinsic reaction rate constant. Predicted and experimental data are in fair agreement, thus validating the theoretical approach and confirming the experimental results.