Application of integrated computational chemistry system to the design of inorganic membranes

Today inorganic membranes attract a lot of interest as a growing field. Main focus of those activities is on the development of membrane materials, which can offer high permselectivities with acceptable high permeances. The need for high permselectivity beyond those limited by Knudsen flow requires the estimation of the factors, which determine the permselectivity. Plausible theoretical models based on physical or chemical reasoning is desirable to guide systematic development efforts for designing next generation inorganic membranes. Here we reviewed our attempts to generate theoretical models based on the molecular dynamics method for this purpose. As a first attempt, simulation was performed at specific conditions where the Knudsen theory can be applied and can be reproduced well by our simulation methodology. Molecular dynamics simulation at 373 K of the permeation of iso- and n-butanes through ZSM-5 type silicalite membrane are presented. After 200 ps of simulation time the permeation of n-butane was observed whereas the permeation of iso-butane was not observed. The calculated permeability of n-butane, which is close to experimental data, is also presented. A study on the affinity membrane for the separation of CO₂ at high temperature is presented and the prospect of permselectivity of CO₂ is demonstrated.     

用流动可视化技术研究混合器内研究简报流场及混合效果

引言 不同流体的混合是化工、生物制品、食品工业等工艺过程中一道重要的工序,仅依靠流体在输送过程中的自然湍流扩散不能进行有效的混合,因此必须使用混合器,使液体在短时间内获得均匀的特性,达到满意的混合效果,并使损失的能量较小.不同行业由于介质性能和混合要求不同,相应混合器的结构也不同.通常国内外多采用经验类比法设计混合器,用取样分析法检验混合效果.随着新技术的发展,深入研究流体混合机理对于高效节能混合器的设计具有重要意义.     

Degradation Profiles of Potato Starch Melts Through a Capillary Tube Viscometer

The effects of time‐temperature and strain history on potato starch melts at 150 °C were investigated by use of a capillary tube viscometer. Reciprocating and single extrusions were performed in this study. Shear stress at single extrusion decreased gently as initial heating time increased, while shear stress at reciprocating extrusion decreased rapidly as the number of extrusion strokes increased. A high degree of cold water solubility was obtained by reciprocal extrusion at lower moisture content. From the results of gel filtration it could be concluded that starch molecules were depolymerized by high and reciprocal shear stress. According to these results time‐temperature history was more effective on the depolymerization of starch molecules and degradation of starch granules at higher moisture content, while strain history was more effective at lower moisture content.     

Challenges Based on Antiplasmodial and Antiviral Activities of 7-Chloro-4-aminoquinoline Derivatives

We report the structural functionalization of the terminal amino group of N¹-(7-chloroquinolin-4-yl) butane-1,4-diamine, leading to a series of 7-chloro-4-aminoquinoline derivatives, and their evaluation as potent anti-malarial and anti-viral agents. Some compounds exhibited promising anti-malarial effects against the Plasmodium falciparum 3D7 (chloroquine-sensitive) and Dd2 (chloroquine-resistant) strains. In addition, these compounds were assayed in vitro against influenza A virus (IAV) and severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Compound 5 h , bearing an N-mesityl thiourea group, displayed pronounced anti-infectious effects against malaria, IAV, and SARS-CoV-2. These results provide new insights into drug discovery for the prevention or treatment of malaria and virus co-infection.