Titanium-doped Boron Nitride Fullerenes as Novel Single-atom Catalysts for CO Oxidation

Catalysis Letters - Inspired by the discovery of the special structures of Ti-doped boron nitride fullerenes [(2019) Nat Commun 10: 4908], we herein present a computational investigation of...     

Performance investigation on a novel 3D wave flow channel design for PEMFC

Flow field structure can largely determine the output performance of Polymer electrolyte membrane fuel cell. Excellent channel configuration accelerates electrochemical reactions in the catalytic layer, effectively avoiding flooding on the cathode side. In present study, a three-dimensional, multi-phase model of PEMFC with a 3D wave flow channel is established. CFD method is applied to optimize the geometry constructions of three-dimensional wave flow channels. The results reveal that 3D wave flow channel is overall better than straight channel in promoting reactant gases transport, removing liquid water accumulated in microporous layer and avoiding thermal stress concentration in the membrane. Moreover, results show the optimal flow channel minimum depth and wave length of the 3D wave flow channel are 0.45 mm and 2 mm, respectively. Due to the periodic geometric characteristics of the wave channel, the convective mass transfer is introduced, improving gas flow rate in through-plane direction. Furthermore, when the cell output voltage is 0.4 V, the current density in the novel channel is 23.8% higher than that of conventional channel.     

Evaluation of the degree of rate control via automatic differentiation

The degree of rate control (DRC) quantitatively identifies the kinetically relevant (sometimes known as rate-limiting) steps of a complex reaction network. This concept relies on derivatives which are commonly implemented numerically, for example, with finite differences (FDs). Numerical derivatives are tedious to implement, and can be problematic, and unstable or unreliable. In this study, we demonstrate the use of automatic differentiation (AD) in the evaluation of the DRC. AD libraries are increasingly available through modern machine learning frameworks. Compared with the FDs, AD provides solutions with higher accuracy with lower computational cost. We demonstrate applications in steady-state and transient kinetics. Furthermore, we illustrate a hybrid local-global sensitivity analysis method, the distributed evaluation of local sensitivity analysis, to assess the importance of kinetic parameters over an uncertain space. This method also benefits from AD to obtain high-quality results efficiently.     

Use of heat-moisture treated maize starch to modify the properties of wheat flour and the quality of noodles

Waxy, normal and high-amylose maize starches were subjected to heat-moisture treatment (HMT) and then added to wheat flour (WF) in different ratios (1%, 5% and 10%). The properties of blends and their cooked noodles were studied to investigate the effects of HMT starches. The incorporation of HMT starch in WF led to an increase in swelling power, peak viscosity and breakdown and to a decrease in setback, thus inhibiting retrogradation, hence enhancing resultant noodle softness. Compared to the same addition ratio of native starch to WF, HMT starch led to higher tensile strength and extensibility in resultant noodles. WF with added HMT starch had higher resistant starch than with native starch. This study showed that addition of HMT maize starch has potential to bring nutritional benefits. However, it is necessary to select the proper blending ratio and amylose content of starch to add, in consideration of its effect on noodle quality.     

Fluoride-mediately solvothermal synthesis and tunable photocatalytic selectivity of urchin-like ZrO2 hollow microspheres

Photocatalysts often show excellent performances on the basis of their surface state of exposed faces with high reactivity, but unfortunately surfaces of this type are usually concealed into the interior of crystals for their high surface energy. We report here a possibility that for fluorine-terminated surfaces of monoclinic ZrO₂, these higher-energy surfaces could be retained and exposed. Urchin-like ZrO₂ hollow microspheres (UZHS) composed of nanoribbons with exposed (010) facets are obtained through a fluoride mediately solvothermal method. We prove the stabilization effect of fluorine adsorption on (010) facets by density functional theory calculations. More interestingly, UZHS exhibit tunable photocatalytic selectivity in dye degradation. The fluorinated UZHS exhibit good performances both on decomposing Congo red (CR) and methylene blue, while the surface-modified UZHS by calcination only favor decomposition of CR.     

Effects of B2O3 on Crystallization,Structure, and Heat Transfer of CaO-Al2O3-Based Mold Fluxes

Metallurgical and Materials Transactions B - The reaction between traditional CaO-SiO2-based mold fluxes and high-Al steel inevitably changes flux composition, and, consequently, flux properties....     

Effects of structural parameters on water film properties of transpiring wall reactor

Corrosion and salt deposition problems severely restrict the industrialization of supercritical water oxidation. Transpiring wall reactor can effectively weaken these two problems by a protective water film. In this work, methanol was selected as organic matter, and the influences of vital structural parameters on water film properties and organic matter removal were studied via numerical simulation. The results indicate that higher than 99% of methanol conversion could be obtained and hardly affected by transpiration water layer, transpiring wall porosity and inner diameter. Increasing layer and porosity reduced reactor center temperature, but inner diameter's influence was lower relatively. Water film temperature reduced but coverage rate raised as layer, porosity, and inner diameter increased. Notably, the whole reactor was in supercritical state and coverage rate was only approximately 85% in the case of one layer. Increasing reactor length affected slightly the volume of the upper supercritical zone but enlarged the subcritical zone.     

APP软件性能效率研究

性能效率是APP软件的重要质量属性，但目前缺乏APP软件性能效率的通用模型。分析了APP软件的性能特征，基于ISO/IEC 25010标准提出了APP软件的性能效率模型，定义了APP软件性能效率的子特性和度量指标。基于提出的APP软件性能效率模型，通过实验对APP软件的性能效率进行了度量及相关分析。