Theoretical investigation of intrinsic point defects and the oxygen migration behavior in rare earth hafnates

In this work, the composition-dependent point defect types and formation energies of RE₂Hf₂O₇ (RE = La, Ce, Pr, Nd, Pm, Sm, Eu and Gd) as well as the oxygen diffusion behavior are systematically investigated by first-principles calculations. The possible defect reactions and dominant defect complexes under stoichiometric and non-stoichiometric conditions are revealed. It is found that O Frenkel pairs are the predominant defect in stoichiometric pyrochlore hafnates. Hf-RE cation anti-site defects, accompanied by RE vacancies and/or oxygen interstitials, are stable in the non-stoichiometric case of HfO₂ excess. On the other hand, RE-Hf anti-site defects together with oxygen vacancies and/or RE interstitials are preferable in the case of RE₂O₃ excess. The energy barriers for the migration along the V_O48f - V_O48f pathway of pyrochlore hafnates were calculated to be between 0.81 eV and 0.89 eV. Based on these results, a defect engineering strategy is proposed and the pyrochlore hafnates investigated here are predicted to exhibit potential oxygen ionic conductivity.     

Thiol-Functionalized Covalent Organic Frameworks as Thermal History Indictor for Temperature and Time History Monitoring

Various products, including foods and pharmaceuticals, are sensitive to temperature fluctuations. Thus, temperature monitoring during production, transportation, and storage is critical. Facile indicators are required to monitor temperature conditions via color changes in real time. This study aimed to prepare and apply thiol-functionalized covalent organic frameworks (COFs) as a novel indicator for monitoring thermal history and temperature abuse. The COFs underwent obvious color changes from bright yellow to purple after exposure to different temperatures for varying durations. The reaction kinetics are analyzed under isothermal conditions, which reveal that the order of reaction rates is k_−20°C < k_4°C < k_20°C < k_35°C < k_55°C. The activation energy (E_a) of the COFs is calculated using the Arrhenius equation as 50.71 kJ moL⁻¹. The COFs are capable of sensitive color changes and offer a broad temperature tracking range, thereby demonstrating their application potential for the monitoring of temperature and time exposure history during production, transportation, and storage. This excellent performance thermal history indicator also shows promise for expanding the application field of COFs.     

Research on optimization design of PWR flow distribution device based on numerical simulation

ABSTRACT

In the lower chamber of pressurized water reactor (PWR), the flow distribution device is the core module to distribute coolant into the core. It has complex structure and numerous design parameters. Therefore, it has important theoretical and practical significance to optimize the device. The mesh independence verification, turbulence model selection, and data processing all can influence the numerical simulation results of the lower chamber, in order to research the influence, a numerical simulation method based on the original model of CNP1000 reactor lower chamber is proposed in this paper. In the method, an optimization design method of flow distribution device is established based on surrogate model. The main design variables and optimization objectives are determined based on the device’s structure and function characteristics. And then it respectively adopts Kriging algorithm and multi-objective genetic algorithm to establish a surrogate model of flow distribution device and optimize it globally. Finally, the optimal design variables are obtained. Compared with the device’s performance before optimization, the after optimization has smaller total pressure loss and more uniform flow. The effectiveness and practicability of proposed optimization design method can be verified.     

Removal of imidacloprid and acetamiprid from tea infusions by microfiltration membrane

Removal of imidacloprid and acetamiprid in tea infusions by microfiltration membrane using dead‐end model was investigated in the present study. The results showed that microfiltration significantly promoted the removal of both pesticides (P < 0.05) in tea infusions. Furthermore, the extent of removal was strongly influenced by the pore size of membrane, operational pressure and the concentrations of tea infusions. The initial concentration of imidacloprid and acetamiprid showed no significant effect on their removal rates. The maximum removal rates were 79.7% for imidacloprid and 81.9% acetamiprid. The changes in major chemical components of tea infusions after microfiltration were evaluated. The results indicated that microfiltration caused no considerable changes in total polyphenols and total free amino acids, and small but statistically significant losses (6.3–18.0%) of eight catechins and three methylxanthines when filtration volume reached to 200 mL. The present study validated the application of microfiltration as a potentially feasible and promising method for the removal of imidacloprid and acetamiprid residues from tea infusions.     

Highly active sites of low spin FeⅡN4species:The identification and the ORR performance

Over recent years,catalytic materials of Fe-N-C species have been recognized being active for oxygen reduction reaction(ORR).However,the identification of active site remains challenging as it generally involves a pyrolysis process and mixed components being obtained.Herein Fe₃C/C and Fe₂N/C samples were synthesized by temperature programmed reduction of Fe precursors in 15%CH₄/H₂and pure NH₃,respectively.By acid leaching of Fe₂N/C sample,only single sites of FeN₄species were presented,providing an ideal model for identification of catalytic functions of the single sites of FeN₄in ORR.A correlation was conducted between the concentration of Fe^ⅡN₄in low spin state by Mossbauer spectra and the kinetic current density at 0.8 V in alkaline media,and such a structure-performance correlation assures the catalytic roles of low spin Fe^ⅡN₄ species as highly active sites for the ORR.     

可见光引发剂研究进展

光固化技术的应用非常广泛，常用于光固化涂料、油墨、牙科固化、胶粘剂以及 3D打印材料等领域。与紫外光固化相比，可见光固化具备辐射安全、固化深度高、设备价格低廉等优势。作为光固化体系的重要组成部分，光引发剂的研究一直备受关注。本文对近 2~3 a可见光引发剂的研究进展进行了综述，主要从 TPO类、萘酰亚胺类、蒽醌类、咔唑类、硅酮类、肟酯类、共轭染料类、光生酸剂类和金属配合物类光引发剂 9个方面进行了综述，并对可见光引发剂的发展方向做了简单的概述。