Brownian dynamics simulations of colloidal hard spheres. Effects of sample dimensionality on self-diffusion

The self-diffusion coefficients of colloidal hard spheres were determined by Brownian dynamics (BD) computer simulations using a new efficient algorithm for treatment of the hard-sphere interactions. Calculations were done on an Apple PC type MacIIcx and on a Micro VAX 3000, considering samples in two and three dimensions at varying particle concentrations. Our results in three dimensions are compared with experimental results from our own group which were obtained by forced Rayleigh scattering (FRS), and with numerical results from a dynamical Monte Carlo simulation by Cichocki and Hinsen. Good agreement with the latter was found for particle volume fractions up to 0.40. Differences in the dynamical behavior of our numerically treated 2D and 3D samples are discussed using a simple geometrical model to enable comparison of particle concentrations in samples with different dimensionality.     

催化剂薄层内甲烷水蒸气重整反应强化管内对流换热的数值模拟

本文以竖直圆管内壁催化剂薄层内发生甲烷水蒸气重整反应强化对流换热作为研究对象,对其进行了数值模拟．结果发现,催化剂薄层内的吸热化学反应可以有效地强化对流换热,降低流体和壁面温度,从而对壁面起到保护作用;极限热流密度的大小与流体的入口温度有关,存在最佳入口温度使极限热流密度最大．     

CO激光器的发展及潜在应用

本文描述CO激发器的发展及潜在应用。叙述工业用预冷气流激光器,气动激光器和外科用水冷管式激光器。概述三种类型的预电离TEA CO激光器及电子束控制CO激光器。最后介绍CO激光器选用的贵金属催化剂。     

Properties of Graphene/Waterborne Polyurethane Nanocomposites Cast from Colloidal Dispersion Mixtures

Nanocomposites of waterborne polyurethane (WPU) reinforced with functionalized graphene sheets (FGSs) were effectively prepared by casting from a colloidal dispersion of FGS and WPU, and the morphology and physical properties were examined. The finer aqueous FGS dispersions or WPU with smaller particles yielded nanocomposites with enhanced electrical conductivity and thermal resistance due to finely dispersed FGS. The FGS nucleated the crystallization of the polycaprolactone (PCL) segments in WPU and improved its modulus. However, FGS inhibited crystal growth and deteriorated the tensile properties at high deformation, i.e., tensile strength and elongation at break, because the interaction between FGS and WPU hindered the chain rearrangement of WPU in the nanocomposite.     

Brownian dynamics of polydisperse colloidal hard spheres: Equilibrium structures and random close packings

Recently we presented a new technique for numerical simulations of colloidal hard-sphere systems and showed its high efficiency. Here, we extend our calculations to the treatment of both 2- and 3-dimensional monodisperse and 3-dimensional polydisperse systems (with sampled finite Gaussian size distribution of particle radii), focusing on equilibrium pair distribution functions and structure factors as well as volume fractions of random close packing (RCP). The latter were determined using in principle the same technique as Woodcock or Stillinger had used. Results for the monodisperse 3-dimensional system show very good agreement compared to both pair distribution and structure factor predicted by the Percus-Yevick approximation for the fluid state (volume fractions up to 0.50). We were not able to find crystalline 3d systems at volume fractions 0.50–0.58 as shown by former simulations of Reeet al. or experiments of Pusey and van Megen, due to the fact that we used random start configurations and no constraints of particle positions as in the cell model of Hoover and Ree, and effects of the overall entropy of the system, responsible for the melting and freezing phase transitions, are neglected in our calculations. Nevertheless, we obtained reasonable results concerning concentration-dependent long-time selfdiffusion coefficients (as shown before) and equilibrium structure of samples in the fluid state, and the determination of the volume fraction of random close packing (RCP, glassy state). As expected, polydispersity increases the respective volume fraction of RCP due to the decrease in free volume by the fraction of the smaller spheres which fill gaps between the larger particles.     

Advanced Materials Processing by Adsorption Control

Precise control and knowledge of surface structures are essential inorder to meet the requirements of today's and future materials. One possiblegrowth technique capable of meeting the requirements is atomic layer epitaxy(ALE). ALE is based on sequentially applied saturated gas-solid reactions,which provide the means for adsorption controlled material deposition atatomic layer level. In this paper the potentiality of the use of porousmaterials in a detailed study of adsorption controlled growth is discussed.At the same time the study promotes the application of adsorption controlledmaterials processing for advanced catalysts manufacturing.     

固定化木瓜蛋白酶活性的X-射线微区分析

利用X-射线微区分析,对共价法得到的固定化木瓜蛋白酶的活性进行了分析;Na-苯甲酰-L-精氨酰胺盐酸盐作为底物,FeCl_3作为捕捉剂,底物经木瓜蛋白酶催化分解产生L-精氨酸及氨,后者和捕捉剂反应产生沉淀,可以确定固定化木瓜蛋白酶的催化活性部位。结果表明:以大孔结构吸附树脂为固定化酶载体,酶活较高,木瓜蛋白酶分布较均匀。并得到了固定化木瓜蛋白酶的活性定位的最佳条件。并对不同结构载体固定化木瓜蛋白酶的活性进行了研究。     

A study of the thermal-induced nonlinearity of Au and Ag colloids prepared by the chemical reaction method

The nonlinear optical properties of metal Au and Ag colloidal solutions prepared by the chemical reaction method were investigated by a single beam Z-scan technique. Under CW 633 nm excitation, the Au and Ag colloidal solutions exhibited a large thermal-induced refractive index n₂. At the same time, the thermo-optic coefficients dn/dT of the Au and Ag colloidal solutions were obtained. The mechanism responsible for the process of nonlinear refraction was discussed in term of laser heating effect.     

Mechanism of heterogeneous mercury oxidation by HCl on V2O5(001) surface

The selective catalytic reduction (SCR) system for NO_X removal in coal-fired power plants has a promoting effect on the oxidation and removal of elemental mercury. In this study, basic mechanism of mercury oxidation by V₂O₅-based SCR catalyst is investigated via density functional theory method and the periodic slab models. Calculations are conducted to determine the adsorption energies and geometries of Hg⁰, HgCl, HgCl₂ and HCl on V₂O₅(001) surface, and to reveal the energy profile of oxidation reaction and the structures of relative transition states and intermediates. The results indicate that HCl can significantly promote Hg⁰ oxidation on V₂O₅(001) surface, by forming an intermediate HgCl-surface which is important for Hg⁰ oxidation. The Hg⁰ oxidation goes through Hg⁰ → HgCl → HgCl₂, and the two stages of the reaction follow Eley–Rideal mechanism and Langmuir-Hinshelwood mechanism, respectively. The formation of HgCl₂ is the rate-determining step due to its high energy barrier. Three detailed reaction pathways are obtained, and the related energy profiles and structures are analyzed in detail. The Hg⁰ oxidation reaction can take place through all three pathways even if differences exist in each other, while pathways I and II have relatively low energy barriers.