Effect of exchangeable cation on the swelling property of 2:1 dioctahedral smectite--a periodic first principle study

We used both localized and periodic calculations on a series of monovalent (Li+, Na+, K+, Rb+, Cs+) and divalent (Mg2+, Ca2+, Sr2+, Ba2+) cations to monitor their effect on the swelling of clays. The activity order obtained for the exchangeable cations among all the monovalent and divalent series studied: Ca2+ > Sr2+ > Mg2+ > Rb+ > Ba2+ > Na+ > Li+ > Cs+ > K+. We have shown that, in case of dioctahedral smectite, the hydroxyl groups play a major role in their interaction with water and other polar molecules in the presence of an interlayer cation. We studied both type of clays, with a different surface structure and with/without water using a periodic calculation. Interlayer cations and charged 2:1 clay surfaces interact strongly with polar solvents; when it is in an aqueous medium, clay expands and the phenomenon is known as crystalline swelling. The extent of swelling is controlled by a balance between relatively strong swelling forces and electrostatic forces of attraction between the negatively charged phyllosilicate layer and the positively charged interlayer cation. We have calculated the solvation energy at the first hydration shell of an exchangeable cation, but the results do not correspond directly to the experimental d-spacing values. A novel quantitative scale is proposed with the numbers generated by the relative nucleophilicity of the active cation sites in their hydrated state through Fukui functions within the helm of the hard soft acid base principle. The solvation effect thus measured show a perfect match with experiment, which proposes that the reactivity index calculation with a first hydration shell could rationalize the swelling mechanism for exchangeable cations. The conformers after electron donation or acceptance propose the swelling mechanism for monovalent and divalent cations.     

Synthesis of 2-O-(4-coumaroyl)-3-(4-hydroxyphenyl)lactic acid, an important intermediate of rosmarinic acid biosynthesis.

A simple method to synthesize (+/-)-2-O-(4-coumaroyl)-3-(4-hydroxyphenyl)lactic acid (1), a key intermediate in rosmarinic acid biosynthesis in higher plant cells, was established by condensation of protected 4-coumaric acid and (+/-)-3-(4-hydroxyphenyl)lactic acid followed by deprotection. A stable supply of 1 thus attained will lead to biochemical and molecular biological characterization of later steps of rosmarinic acid biosynthesis.     

Two-way coupling of Eulerian–Lagrangian model for dispersed multiphase flows using filtering functions

Eulerian–Lagrangian approaches for dispersed multiphase flows can simulate detailed flow structures with a much higher spatial resolution than the Eulerian–Eulerian approaches. However, there are still unsolved problems regarding the calculation method for accurate two-way interaction, especially on the numerical instability due to the dispersion migration through discrete computational grids. Inadequate solvers sometimes produce false velocity fluctuation which makes the simulation unstable. In this paper, a new calculation method for dispersion-to-continuous phase interaction, which is accompanied by spherical dispersion migration, is proposed. The basic principle of the method is the introduction of Lagrangian filtering functions which convert discrete dispersion volume fractions to a spatially differentiable distribution. The performance of linear, Gaussian and sinewave filtering functions is examined by simple benchmark tests and applied to the simulation of dispersion-generated fluctuation. Using the present method, three-dimensional continuous phase flow structures induced by rising spherical bubbles and/or settling solid particles are demonstrated.     

A general mathematical modelling for heat and mass transfer in unsaturated porous media: an application to free evaporative cooling

The present paper develops a general mathematical model with some improvements in mass, momentum and energy equations, which introduce more transport mechanisms to simulate simultaneous transfer of heat and mass in the porous media unsaturated with liquid. Numerical calculation results in two-dimension are obtained for the vertical packed bed with its right opening surface exposing to atmospherical environment. The calculating data can demonstrate the cooling effect of the water evaporation for the bed if it is used as a cooling wall of building for room air-conditioning in the hot and dry climate.     

采用PTV技术研究循环流化床内气固两相流动

采用PTV技术对循环流化床顶部颗粒稀疏流动区域进行了测量，其中采用先进的高速摄像技术获取流动的连续图像，并采用目前有望在气固两相流动测量中发挥较大作用的四种PTV算法：BICC法、VGT法、SPRING法和4-FRAME法，对所获取的图像进行颗粒配对处理，从而得到流场中运动颗粒的速度信息。所得到的结论为：本文所采用的PTV算法在图像处理中都产生少量的伪矢量，通过采取简单的伪矢量识别算法就可以剔除大部分伪矢量；本文实验条件下，测得循环流化床顶部区域内颗粒运动速度差别较小。本文工作为进一步详细实验测量研究奠定了理论与技术基础。     

Multifunctional Core–Shell Silica Nanoparticles for Highly Sensitive 19F Magnetic Resonance Imaging

¹⁹F magnetic resonance imaging (¹⁹F MRI) is useful for monitoring particular signals from biological samples, cells, and target tissues, because background signals are missing in animal bodies. Therefore, highly sensitive ¹⁹F MRI contrast agents are in great demand for their practical applications. However, we have faced the following challenges: 1) increasing the number of fluorine atoms decreases the solubility of the molecular probes, and 2) the restriction of the molecular mobility attenuates the ¹⁹F MRI signals. Herein, we developed novel multifunctional core–shell nanoparticles to solve these issues. They are composed of a core micelle filled with liquid perfluorocarbon and a robust silica shell. These core–shell nanoparticles have superior properties such as high sensitivity, modifiability of the surface, biocompatibility, and sufficient in vivo stability. By the adequate surface modifications, gene expression in living cells and tumor tissue in living mice were successfully detected by ¹⁹F MRI.     

Finite element analysis of the steady Navier-Stokes equations by a multiplier method

In this paper a fully explicit finite element method (FEFEM) is presented for solving steady incompressible viscous flow problems. This full explicitness is achieved by combining the multiplier (or augmented Lagrangian) method with a pseudo-time-iteration method. FEFEM needs no global matrix at all and is of great advantage to large-scale problems because they can be solved within the limit of core memory. The optimum choice of a time increment and a penalty parameter is discussed and the driven cavity flow at a Reynolds number of 1000 is computed with a refined mesh (60 × 60 elements).     

Condensation heat transfer in a rotating horizontal cylinder with a scraper

A dryer used in the drying process of paper production is usually a rotating horizontal cylinder in which steam condenses. This study concerns some experiments and analyses of condensate flow and heat transfer in a dryer with a scraper.

A laminar film model and a solid film model are introduced for the theoretical analyses. In the former the condensate flow is assumed to be laminar. In the latter the condensate film is assumed to adhere to the cylinder wall. In the analysis with the laminar film model, the film thickness diverges at relatively slow rotations. A criterion for the critical condition at which the divergence commences is proposed. From the solid film model, analytical expressions can be derived for the film thickness and the heat transmission coefficient through the condensate film and the cylinder wall.

The experiments are conducted with an acrylic resin cylinder and a stainless steel cylinder. The experimental result on heat transmission agrees with the analytical result for the solid film model if a condensate film about 25 μm thick remains in spite of scraping.