Lattice Boltzmann simulation of asymptotic longitudinal mass dispersion in reconstructed random porous media

To research macroscopic mass transport characteristics of porous media, a lattice Boltzmann method (LBM) approach was utilized to calculate asymptotic longitudinal mass dispersion. In this study, a D2Q9 model with multi‐relaxation‐time (MRT) collision operator, which is appropriate for incompressible flow with a high Péclet number without refining the lattice, was chosen. With respect to the microstructure of porous media, random placement (RP) method was applied to obtain randomly positioned particles. Based on the exhausted numerical results presented in the study, a new correlation of longitudinal mass dispersion was established. By comparing with available experimental data in the literature, reasonable agreements are observed in a wide porosity range from 0.3 to 0.7, indicating the validity of the proposed correlation. © 2018 American Institute of Chemical Engineers AIChE J, 64: 2770–2780, 2018     

Design of new catalysts for ecological high-quality transportation fuels by combinatorial computational chemistry and tight-binding quantum chemical molecular dynamics approaches

Recently, we introduced a concept of combinatorial chemistry to computational chemistry and proposed a new method called “combinatorial computational chemistry”, which enables us to perform a theoretical high-throughput screening of catalysts. In the present paper, we reviewed our recent application of our combinatorial computational chemistry approach to the design of new catalysts for high-quality transportation fuels. By using our combinatorial computational chemistry techniques, we succeeded to predict new catalysts for methanol synthesis and Fischer–Tropsch synthesis. Moreover, we have succeeded in the development of chemical reaction dynamics simulator based on our original tight-binding quantum chemical molecular dynamics method. This program realizes more than 5000 times acceleration compared to the regular first-principles molecular dynamics method. Electronic- and atomic-level information on the catalytic reaction dynamics at reaction temperatures significantly contributes the catalyst design and development. Hence, we also summarized our recent applications of the above quantum chemical molecular dynamics method to the clarification of the methanol synthesis dynamics in this review.     

Effect of temperature on the stereoselectivity of phospholipase D toward glycerol in the transphosphatidylation of phosphatidylcholine to phosphatidylglycerol

In this study, the effect of temperature on the stereoselectivity of phospholipase D (PLD) toward the two primary hydroxyl groups of glycerol in the transphosphatidylation reaction of phosphatidylcholine to phosphatidylglycerol (PtdGro) was investigated. For this purpose, PLD from bacteria (Streptomyces septatus TH-2, S. halstedii subsp. scabies K6, and Actinomadura sp.) and cabbage were tested. At the reaction temperatures employed (0–60°C), the proportions of the two PtdGro diastereomers, namely, 1,2-dioleoyl-sn-glycero-3-phospho-3′-sn-glycerol (R,R configuration) and 1,2-dioleoyl-sn-glycero-3-phosphol-1′-sn-glycerol (R,S configuration), which were produced with PLD from Streptomyces TH-2 and Actinomadura sp., changed gradually from 50% R,R and 50% R,S at 50–60°C to 70% R,R and 30% R,S at O°C. These alterations suggested that the stereoselectivity of the bacterial PLD toward the two primary hydroxyl groups of prochiral glycerol was significantly influenced by reaction temperature. PLD from Streptomyces K6 showed relatively little effect of temperature on stereoselectivity, giving 65–69% R,R in the temperature range of 60–10°C examined. The plots of In ([R,R]/[R,S]) vs. 1/T gave good linear fits for these three bacterial PLD. No temperature effect was observed for cabbage PLD, which gave an almost equimolar mixture of the R,R and R,S diastereomers in the range from 0 to 40°C. The temperature-dependent change in enantiomeric selectivity of the bacterial PLD promises potentially profitable commercial exploitation.     

Enantio-differentiating hydrogenation of prochiral ketones over modified nickel

This article reviews the enantio-differentiating hydrogenation of prochiral ketones over a asymmetrically modified catalyst, focusing on the hydrogenation of simple prochiral alkanones. The parameters affecting catalytic activity and enantiodifferentiating ability are considerable in number, and each parameter should be optimized in order to attain a highperformance enantio-differentiating catalyst. Optimization of the parameters and the mode of enantio-differentiation are discussed and compared with the enantio-differentiating hydrogenation of β-ketoesters.     

Electrochemical corrosion and materials properties of reactively sputtered TiN/TiAlN multilayer coatings

TiN/TiAlN multilayers of 2 μm thickness were successfully prepared by reactive DC magnetron sputtering method. XRD pattern showed the (1 1 1) preferential orientation for both TiN and TiAlN layers. XPS characterization showed the presence of different phases like TiN, TiO₂, TiON, AlN and Al₂O₃. Cross sectional TEM indicated the columnar growth of the coatings. The average RMS roughness value of 4.8 nm was observed from AFM analysis. TiN/TiAlN coating showed lower friction coefficient and lower wear rate than single layer coatings. The results of electrochemical experiments indicated that a TiN/TiAlN multilayer coating has superior corrosion resistance in 3.5% NaCl solution.     

Fluorescent imaging of endothelial glycocalyx layer with wheat germ agglutinin using intravital microscopy

Endothelial glycocalyx (GCX) is located on the apical surface of vascular endothelial cells and is composed of a negatively‐charged network of proteoglycans and glycoproteins. The GCX plays an important role in maintaining the integrity of vascular walls and preventing leakage of plasma. Therefore, degradation of the GCX is believed to lead to pathological leakage of plasma. Because the GCX is a very thin layer, its ultrastructural image has been demonstrated on electron microscope. To explore the function of the GCX, it should be visualized by a microscope in vivo. Thus, we developed in vivo visualization technique of the GCX under fluorescence microscopy using a mouse dorsal skinfold chamber (DSC) model. To label and visualize the GCX, we used fluorescein isothiocyanate (FITC)‐labeled lectin, which has a high specificity for sugar moieties. We examined the affinity of the different lectins to epivascular regions under an intravital fluorescent microscope. Among seven different lectins we examined, FITC labeled Triticum vulgaris (wheat germ) agglutinin (WGA) delineated the GCX most clearly. Binding of WGA to the GCX was inhibited by chitin hydrolysate, which contained WGA‐binding polysaccharide chains. Furthermore, the septic condition attenuated this structure, suggesting structural degradation of endothelial GCX layer. In conclusion, FITC‐labeled WGA lectin enabled visualization of endothelial GCX under in vivo fluorescence microscopy. Microsc. Res. Tech. 79:31–37, 2016. © 2015 Wiley Periodicals, Inc.     

Hot Corrosion Behavior and Microstructural Change of Al-Gradient CoNiCrAlYSi Coatings, Produced by LVPS and Diffusional Processes

Conventional and gradient CoNiCrAlYSi coatings were produced by using low vacuum plasma spray and an additional step of diffusional over aluminizing (pack cementation) techniques on an Inconel-738 substrate. Hot corrosion of these coatings was investigated using Na₂SO₄–20wt%NaVO₃ molten salt at 880?°C for 800?h. Hot corrosion rate was determined by measuring the weight gain of the specimens at regular intervals for a duration of 20?h. X-ray diffraction, field emission scanning electron microscopy and electron probe micro analysis techniques were used to determine the nature of phases, investigation of the thermally grown oxide, examination of the surface attack and determination of the elemental distribution. The gradient coating showed better performance by re-healing alumina scale due to its possession of more β phase as Al reservoir. Results indicated that pack cementation process caused an increase in amount of aluminum-rich β phase and better hot corrosion properties of gradient coatings owing to the Al enrichment in the outer layer and rapid formation of protective oxide on the surface.     

High-efficiency finishing process for metal mold by large-area electron beam irradiation

A new finishing process for metal molds by large-area electron beam (EB) irradiation is proposed in this study. In the large-area EB irradiation equipment used here, an EB with high-energy density is irradiated without focusing the beam, and so the EB with a maximum diameter of 60 mm can be used for melting or evaporating metal surface instantly. Experimental results show that the surface roughness decreases from 6 μmRz to less than 1 μmRz in just a few minutes under proper machining conditions. The corrosion resistance of metal mold surface also could be greatly improved by large-area EB irradiation. Furthermore, the surface roughness of tilting surface close to 90° could be well improved. Therefore, large-area EB irradiation method has a possibility to become a high-efficiency finishing process for metal molds.     

Evaluation of hydrogen absorption behaviour during acid etching for surface modification of commercial pure Ti, Ti-6Al-4V and Ni-Ti superelastic alloys

The hydrogen absorption behaviour during acid etching for the surface modification of commercial pure Ti, Ti-6Al-4V and Ni-Ti superelastic alloys has been investigated on the basis of the surface morphology, electrochemical behaviour and hydrogen thermal desorption analysis. To simulate the conventional acid etching for the improvement of the biocompatibility of Ti alloys, the specimens are immersed in 1 M HCl, 1 M H₂SO₄ or 0.5 M HCl + 0.5 M H₂SO₄ aqueous solution at 60 °C. Upon immersion, commercial pure Ti absorbs substantial amounts of hydrogen irrespective of the type of solution. In H₂SO₄ or HCl + H₂SO₄ solutions, the hydrogen absorption occurs for a short time (10 min). For Ti-6Al-4V alloy, no hydrogen absorption is observed in HCl solution, whereas hydrogen absorption occurs in other solutions. For Ni-Ti superelastic alloy, the amount of absorbed hydrogen is large, resulting in the pronounced degradation of the mechanical properties of the alloy even for an immersion time of 10 min, irrespective of the type of solution. The hydrogen absorption behaviour is not necessarily consistent with the morphologies of the surface subjected to corrosion and the shift of the corrosion potential. The hydrogen thermal desorption behaviour of commercial pure Ti and Ni-Ti superelastic alloy are sensitively changed by acid etching conditions. The present results suggest that the evaluation of hydrogen absorption is needed for each condition of acid etching, and that the conventional acid etching often leads to hydrogen embrittlement.     

Multi-walled carbon nanotube-reinforced copper nanocomposite coating fabricated by low-pressure cold spray process

Multi-walled carbon nanotube (MWCNT)-reinforced copper (Cu) nanocomposite coatings were successfully deposited on aluminum (Al) substrate by a cold spraying process at a low pressure. The microstructure and the Raman spectrum of the low-pressure-cold-sprayed MWCNT–Cu nanocomposite coating showed that the MWCNTs maintained their tube structure in the Cu matrix, even though structural damage to the MWCNTs increased slightly. MWCNT–Cu nanocomposite-coated Al exhibits higher thermal diffusivity than pure-Cu-coated Al with a comparable hardness. The higher thermal diffusivity of the MWCNT–Cu coating could be explained by the dispersion of MWCNTs within the clean and closed CNT/Cu interfaces, which were achieved with the aid of compressive stress during the cold spraying.