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.     

探讨加强质量监督管理提高电网安全水平

电网的安全水平主要取决于其使用产品的质量是否过关。如果产品的质量较好，则能建造出优质的电网，电网的安全水平便会随之提高。因此，应加强对产品质量的监督管理，从而提高电网的安全水平。我们可建立质量监督管理系统，及时抽检出质量不过关的产品，从而消除电网运行过程中潜在的安全隐患。     

Fabrication of tungsten oxide photoanode by doctor blade technique and investigation on its photocatalytic operation mechanism

WO₃ is a potential material candidate for construction of photoanode for solar driven water splitting. In this work, μm-thick porous WO₃ photoanode is prepared by depositing a stable ink made of WO₃ nanoparticles and Aristoflex velvet polymer in water using the doctor blade technique, followed by a sintering in air. The nature of WO₃ nanoparticles, its loading mass on F-doped tin oxide electrode as well as sintering temperature are examined in order to optimize the photocatalytic activity of the resultant WO₃ photoanode. The operation of WO₃ photoanode is investigated by varying the light illumination direction and light incident intensity as well as changing the nature of the electrolyte. Dissolved tungsten in electrolyte is quantified by ICP-MS providing insights into the influences of electrolyte nature and operating conditions to the corrosion of WO₃. It is proposed that the H₂O₂ and OH^. radical generated as by-products of the photo-driven water oxidation on the photoanode surface are harmful species that accelerate the dissolution of WO₃.     

Flame characteristics of premixed H2-air mixtures explosion venting in a spherical container through a duct

The explosion venting duct can effectively reduce the hazard degree of a gas explosion and conduct the venting energy to the safe area. To investigate the flame quantitative propagation law of explosion venting with a duct, the effects of hydrogen fraction and explosion venting duct length on jet flame propagation characteristics of premixed H₂-air mixtures were analyzed through experiment and simulation. The experiment results under initial conditions of room temperature and 1 atm show that when hydrogen fraction was high enough, part of the unburned hydrogen was mixed with air again to reach an ignitable concentration, resulting in the secondary combustion was easier produced and the duration of the secondary flame increased. With the increase of venting duct length, the flame front distance and propagation velocity increased. Meanwhile, the spatial distribution of pressure field and temperature field, and the propagation process and mechanism of the flame venting with a duct were analyzed using FLUENT software. The variation of the pressure wave and the pressure reflection oscillation law in the explosion venting duct was captured. Therefore, in the industrial explosion venting design with a duct, the hazard caused by the coupling of venting pressure and venting flame under different fractions should be considered comprehensively.     

Rapid screening of DON contamination in whole wheat meals by Vis/NIR spectroscopy and computer vision coupling technology

This work intends to develop an online experimental system for screening of deoxynivalenol (DON) contamination in whole wheat meals by visible/near-infrared (Vis/NIR) spectroscopy and computer vision coupling technology. Spectral and image information of samples with various DON levels was collected at speed of 0.15 m s⁻¹ on a conveyor belt. The two-type data were then integrated and subjected to chemometric analysis. Discriminant analysis showed that samples could be classified by setting 1000 μg kg⁻¹ as the cut-off value. The best correct classified rate obtained in prediction was 93.55% based on fusion of spectral and image features, with reduced prediction uncertainty as compared to single feature. However, quantification of DON by quantitative analysis was not successful due to poor model performance. These results indicate that, although not accurate enough to provide conclusive result, this coupling technology could be adopted for rapid screening of DON contamination in cereals and feeds during processing.     

Energy storage performance of 0.55Bi0.5Na0.5TiO3-0.45SrTiO3 ceramics doped with lanthanide elements (Ln = La,Nd, Dy,Sm) using a viscous polymer processing route

Lead-free bismuth sodium titanate-strontium titanate (NBT-ST) dielectric ceramic materials have been extensively investigated energy storage materials because of their relaxor characteristics. In this study, four different lanthanide elements were introduced into the ferroelectric NBT-ST ceramic to improve their relaxor properties. The introduction of the lanthanide resulted in an increase in disorder at location A within the perovskite lattice and improved relaxor characteristics, leading to a stored energy density of more than 3.5 J/cm³. In particular, an ultrahigh recoverable stored energy density of 4.94 J/cm³ and efficiency of 88.45% were achieved at 440 kV/cm when the NBT-ST ceramic was modified with neodymium. The modified ceramic also exhibited good thermal stability in the range of 30–120 °C, as well as a fast discharge time of ～153 ns, indicating that Nd-incorporated NBT-ST is a promising candidate for electrical energy storage ceramic.     

Impact of the anode operating conditions on the liquid water distribution in the cathode gas diffusion layer

Previous experimental results indicate that the humidification conditions at the anode have an impact on the liquid water distribution in the cathode gas diffusion layer. Numerical simulations are developed to reproduce and analyze this effect. Results consistent with the experimental results are first obtained by playing with the partition coefficients of an advanced pore network model computing the liquid water formation and transfer in the cathode gas diffusion layer (GDL) for a large range of operating conditions. Then, a model for the full anode – cathode assembly is developed by combining the pore network model of the cathode GDL and a 1D model describing the heat and water transfer in the various components of the anode-cathode assembly. This enables one to generalize the dry – wet regime diagram introduced in a previous work by incorporating the effect of the humidity condition at the anode.     

A three-dimensional surface measurement system implemented with Gaussian process based adaptive sampling

Self-adaptive surface measurements that can reduce data redundancy and improve time efficiency are in high demand in many fields of science and technology. For this purpose, a system implemented with Gaussian process (GP) adaptive sampling is developed. The non-parametric GP model is applied to reconstruct the topography and guide the subsequent sampling position, which is determined from the inference uncertainty estimation. A criterion is proposed to terminate the GP adaptive measurement automatically without any prior model or data of the topography. Experiments on typical surfaces validate the intelligence, adaptability, and high accuracy of the GP method along with the stabilization of the automatic iteration termination. Compared with traditional raster sampling, data redundancy is reduced and the time efficiency is improved without sacrificing the surface reconstruction accuracy. The proposed method can be implemented in other systems with similar measurement principles, thus benefitting surface characterizations.     

On global Hessenberg based methods for solving Sylvester matrix equations

In the first part of this paper, we investigate the use of Hessenberg-based methods for solving the Sylvester matrix equation $AX+XB=C$. To achieve this goal, the Sylvester form of the global generalized Hessenberg process is presented. Using this process, different methods based on a Petrov–Galerkin or on a minimal norm condition are derived. In the second part, we focus on the SGl-CMRH method which is based on the Sylvester form of the Hessenberg process with pivoting strategy combined with a minimal norm condition. In order to accelerate the SGl-CMRH method, a preconditioned framework of this method is also considered. It includes both fixed and flexible variants of the SGl-CMRH method. Moreover, the connection between the flexible preconditioned SGl-CMRH method and the fixed one is studied and some upper bounds for the residual norm are obtained. In particular, application of the obtained theoretical results is investigated for the special case of solving linear systems of equations with several right-hand sides. Finally, some numerical experiments are given in order to evaluate the effectiveness of the proposed methods.