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.     

科技进步五十年

通过回顾企业五十年的发展历程,阐述了科学技术在企业发展中发挥的重要作用.充分体现了科学技术是第一生产力.     

《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.     

湘潭新大粉末冶金设备制造有限公司的一体化真空烧结炉

简要介绍了湘潭新大粉末冶金设备制造有限公司研制的一体化真空烧结炉的炉子结构、脱蜡系统、工艺气体的引入系统、设备的控制系统以及炉子性能的鉴定结果。     

Provision of accuracy for quantitative determination of small amounts of components: Principles of resolving the problem and their realization

Versions are suggested for resolving the problem of monitoring the accuracy of determining small amounts of components in samples of substances and materials. __________ Translated from Izmeritel'naya Tekhnika, No. 1, pp. 52–57, January, 2006.     

物理化学课程教学方法探讨

物理化学课程的教学有它自身的特点,根据其特点从多方面、多视角探索了物理化学课程教学的教学方法,并在实践中获得了良好的教学效果。     

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．     

PDC钻头在胜利油田深井钻井中的应用

胜利油田为提高深井钻井速度，试验应用了PDC钻头，结果表明，深井钻井应用PDC钻头可大幅度提高机械钻速，缩短建井周期，降低钻井成本，经济效益明显。通过大量的现场试验，扩大了PDC钻头在胜利油田的使用范围，并取得很好的效果，初步形成了PDC钻头推广应用区域模式。详细介绍了胜利油田不适用PDC钻头钻进的地层岩性，给出了钻头选型及钻井参数选择原则，并对应用效果进行了分析。