Adsorption Site Regulation to Guide Atomic Design of Ni–Ga Catalysts for Acetylene Semi-Hydrogenation

Atomic regulation of metal catalysts has emerged as an intriguing yet challenging strategy to boost product selectivity. Here, we report a density functional theory-guided atomic design strategy for the fabrication of a NiGa intermetallic catalyst with completely isolated Ni sites to optimize acetylene semi-hydrogenation processes. Such Ni sites show not only preferential acetylene π-adsorption, but also enhanced ethylene desorption. The characteristics of the Ni sites are confirmed by multiple characterization techniques, including aberration-corrected high-resolution scanning transmission electron microscopy and X-ray absorption spectrometry measurements. The superior performance is also confirmed experimentally against a Ni₅Ga₃ intermetallic catalyst with partially isolated Ni sites and against a Ni catalyst with multi-atomic ensemble Ni sites. Accordingly, the NiGa intermetallic catalyst with the completely isolated Ni sites shows significantly enhanced selectivity to ethylene and suppressed coke formation.     

Ruthenium [NNN] and [NCN]-type pincer complexes with phosphine coligands: synthesis,structures and catalytic applications

Transition Metal Chemistry - A series of ruthenium [NNN]- or [NCN]-type complexes (3–7) bearing PPh3 ancillary ligands have been synthesized from pyridine- or phenylene-bridged bis(triazoles)...     

Comparative study on properties of nanocellulose derived from sustainable biomass resources

Cellulose - Nanocellulose, a unique and promising nanosized cellulose fibers extracted from renewable biomass, has gained much attention from both the scientific and industrial communities due to...     

Pressurized oxy-fuel combustion of a char particle in the fluidized bed combustor

Pressurized oxy-fuel combustion of coal in fluidized bed (FB) holds the potential to realize low-cost CO₂ capture. However, the fundamental study in this manner is still rare due to the difficult access to the pressurized oxy-FB combustion tests. In this work, the experimental study of single char combustion was firstly conducted in a visualized pressurized FB combustor under various operating conditions. Then an experimentally verified particle-scale char combustion model was developed to reveal the dependence of char combustion on parameters. Results showed that the char conversion was accelerated with the increase of pressure, mainly due to the high oxygen diffusion and char gasification. The gasification played a non-negligible role in pressurized oxy-fuel combustion, especially under high oxygen concentration and bed temperature. Increasing oxygen concentration and bed temperature not only promotes the char oxidation rate and particle temperature, but also increases the gasification rate and the share of char conversion via gasification, resulting in shortening the burnout time of char. In addition, a higher fluidization number lowered both the burnout time and peak temperature of char particle, due to the simultaneous improvement of mass and heat transfer. The influences of char size and fluidization number on char gasification conversion ratio are very weak. In addition, the quantitative analysis of the influence of different operating parameters on the combustion process was obtained by model sensitivity analysis.     

Cavity dynamics of water drop impact onto immiscible oil pool with different viscosity

Acta Mechanica Sinica - In this work, we numerically study the impact of a water droplet onto a deep oil pool. Two fluids are immiscible and the viscosity of the pool liquid is changed...     

Two new lipid analogues from the soft coral Sinularia flexibilis

Soft corals of the genus Sinularia are widely distributed in the South China Sea. Two new lipid analogues (Z)-N-(3,4-dihydroxyphenethyl)-3-methyldo-dec-2-enamide (1) and (E)-1-(2,5-dihydroxy-4-methylphenyl)-6-acetoxy-2,3,7-trihydroxy-3,7,11,15-tetramethylhexadeca-11,14-dien (2), together with three known compounds (3–5) were isolated from the soft coral Sinularia flexibilis. Their structures were elucidated on the basis of extensive spectroscopic analysis, including one and two-dimensional NMR, MS, IR, UV, as well as by comparison with published data.     

Synthesis of polyaluminocarbosilane with low branched molecular structure using liquid polysilacarbosilane and aluminum acetylacetonate by high‐pressure method

The synthesis of polyaluminocarbosilane (PACS) using liquid polysilacarbosilane (PSCS) and aluminum acetylacetonate [Al (acac)₃] by a high‐pressure method is reported for the first time. The effects of reaction time, temperature and feed ratio on the structure of PACS are investigated in detail by gel permeation chromatography, Fourier transform‐infrared, ¹H‐NMR, ²⁹Si‐NMR and ²⁷Al‐NMR methods. It was found that the molecular weight and its polydispersity, as well as the branching degree of the molecular structure of PACS, increase with reaction time and temperature. Increasing the weight percentage of Al (acac)₃ has a similar effect as temperature. Combined with the gas chromatography–mass spectroscopy results, the reaction mechanism is proposed, which contains three main reactions: (i) cleavage and rearrangement reaction of PSCS; (ii) silicon‐free radicals react with Al (acac)₃, leading to cleavage of O=C and/or O‐C bonds and formation of AlO_x ligands; and (iii) conversion reaction of Al ligands from AlO₆ into AlO₅ and AlO₄. It is also found that PACS prepared by high‐pressure method has a lower branched molecular structure in comparison to its analog prepared under ambient pressure conditions, and it is achieved to increase the molecular weight and ceramic yield of PACS, which is beneficial for the processing and overall quality of the final product.     

具有表面凹坑的半无限体三维应力集中系数有限元研究

利用ANSYS有限元软件对半无限体表面球形和半椭球形凹坑的三维应力集中系数进行了计算，该方法简单易行，省时省力；并将所得数据与试验结果作了对比，两者吻合较为一致，说明利用该软件分析三维应力集中问题有效可行。研究结果表明：应力集中系数随泊松比μ、曲率r及凹坑与结构相对尺寸的增加而变大；对于椭球凹坑，在深度一定时，增加凹坑与表面相交面积，可以减小应力集中系数，削去部分的形状，以与凹坑相切，且在载荷方向上有长轴的椭圆或圆弧组合为宜。     

DTZ model with independent subsystems

Data envelopment analysis (DEA) is a mathematical programming approach to assess relative efficiency of a group of decision-making units. In view of the defects of existing models in evaluating efficiency of the system with P independent subsystems, Yang et al. [10] introduced YMK model with the assumption that decision-making unit (DMU) is independent of each other. But in some production systems, decision-making units usually have some relationships in this way or that. In this paper, DEA model is given by assuming that DMUs can cooperate with others in its subgroups. Some property and the efficiency relationship of the whole system and its subsystems are given.     

Velocity field vortices and Mermin-Ho vortices in two-component spinor BEC

In light of the φ-mapping topological current theory, two important vortex structures in two-component spinor BEC—the velocity field vortices and the Mermin-Ho vortices are discussed. It is revealed that these two different kinds of vortices are created respectively from the zero points of two different order parameter configurations in the condensates, and both their topological charges, locations and motions can be determined by the φ-mapping theory.