辐射传递蒙特卡洛法精度分析及数值试验

本文建立了蒙特卡洛法模拟散射参与性介质内辐射传递计算模型。对蒙特卡洛法的计算精度及运行时间进行了较为详细的分析,提出了几种判断计算精度的方法。同时,借助蒙特卡洛法模拟辐射传递过程,进行数值“辐射实验”。利用该“实验结果”进行了物性反问题研究。在已知光学厚度的前提下,得到散射反照率与后半球辐射热流之间的单值函数关系。     

Synthesis and Characterization of Silica@Copper Core–Shell Nanoparticles: Application for Conjugate Addition Reactions

Silica@copper (SiO₂@Cu) core–shell nanoparticles were synthesized and well characterized by XRD, TEM, AFM, XPS, UV/Vis, TGA–MS, and ICP–AES techniques. The synthesized SiO₂@Cu core–shell nanoparticles were employed as catalysts for the conjugate addition of amines to α,β‐unsaturated compounds in water to obtain β‐amino carbonyl compounds in excellent yields in shorter reaction times. Furthermore, the catalyst works well for hetero‐Michael addition reactions of heteroatom nucleophiles such as thiols to α,β‐unsaturated compounds. As the reaction is performed in water, it allows for easy recycling of the catalyst with consistent activity.     

Electronic Spectra and the Mechanism of Complexing of Uranyl Nitrate in Water–Acetone Solutions

Based on the analysis of electronic absorption and luminescence spectra, the processes of complexing in an aqueous solution of uranyl nitrate hexahydrate (UO₂(NO₃)₂·6H₂O) on gradual addition of small amounts of acetone have been investigated. In a pure aqueous solution, uranyl exists as the UO₂·5H₂O complex. It is shown that addition of acetone to the solution leads to displacement of some water molecules from the first coordination sphere of uranyl and formation of uranyl nitrate dihydrate complexes, UO₂(NO₃)₂·2H₂O. It has been established that the stability of these complexes is determined by the decrease in both the water activity and the degree of hydration of uranyl and nitrate. This is the result of the local increase in the concentration of the molecules of acetone (due to its hydrophobicity) in those regions of the solution in which there are uranyl and nitrate ions. The experimental facts supporting the proposed mechanism are given.     

分形介质的传热与传质分析(综述)

本文论述了分形介质的分形理论和数学基础,并简要综述了用分形理论和方法研究分形介质的传热与传质特性(如多孔介质的渗透率、热导率以及池核态沸腾换热)方面目前所取得的研究进展,最后扼要展望了用分形理论和方法进一步研究分形介质的传热与传质的可能的若干课题和方向。     

The effect of micro-morphology of Bi2O3 on catalytic properties of Co/Bi catalyst for wet air oxidation of acetic acid

The novel phase transfer catalysts S-8 [4-(dimethyloctylammonium) propansultan] and DB-X [1,4-bis(triethylmethylammonium)benzene dibromide] were synthesized and employed for high conversion synthesis of dichlorocyclopropane from various olefins.This revised version was published online in December 2005 with corrections to the Cover Date.     

从像上提取非旋转对称系统的传递函数制作解卷空间滤波器

本文提出从高分辨电子显微像中,利用光学、全息和部分相干等方法,提取传递函数,制作相位和振幅滤波器,实现解卷,提高高分辨电子显微像的分辨率.     

The method of lines solution of discrete ordinates method for radiative heat transfer in cylindrical enclosures

A radiation code based on method of lines solution of discrete ordinates method for radiative heat transfer in axisymmetric cylindrical enclosures containing absorbing-emitting medium was developed and tested for predictive accuracy by applying it to (i) test problems with black and grey walls (ii) a gas turbine combustor simulator enclosing a non-homogeneous absorbing-emitting medium and benchmarking its steady-state predictions against exact solutions and measurements. Comparisons show that it provides accurate solutions for radiative heat fluxes and can be used with confidence in conjunction with CFD codes based on the same approach.     

用PM3量化参数预测多氯代二苯并呋喃的logKow

从现有的PCDFs分子的正辛醇 /水分配系数 (logKow)实验数据出发 ,建立定量结构 性质关系方程(QSPR) .采用G98W程序包中的PM3方法对 13 5个多氯代二苯并呋喃 (PCDFs)分子和二苯并呋喃进行了优化计算 ,作业命令为 #pPM3optfreqscf(conver =9) ,以计算所得的分子轨道能量、碳原子电荷作为PCDFs分子结构描述符 ,运用多元线性回归技术建立了PCDFs的logKow与分子结构描述符的四元方程 ,最优相关系数为 0 .95 0 7,标准偏差为 0 .173 7,经检验该模型的稳健性好 ,并对未有实验数据的 85个PCDFs的logKow进行预测     

Living/controlled radical copolymerization of N‐substituted maleimides with styrene in 1‐butyl‐3‐methylimidazolium hexafluorophosphate and anisole

The atom transfer radical copolymerization of N‐substituted maleimides such as N‐phenylmaleimide (PhMI), N‐cyclohexylmaleimide (ChMI), and N‐butylmaleimide (NBMI) with styrene initiated with dendritic polyarylether 2‐bromoisobutyrates in an ionic liquid, 1‐butyl‐3‐methylimidazolium hexafluorophosphate ([bmim][PF₆]), at room temperature and anisole at 110 °C was investigated. The dendritic‐linear block copolymers obtained in ionic liquid possessed well‐defined molecular weight and low polydispersity (1.05 < M_w/M_n < 1.32) and could be used as a macroinitiator for chain‐extension polymerization, suggesting the living nature of the reaction system. The ionic liquids containing catalyst could be recycled in the atom transfer radical polymerization systems without further treatment. Compared with polymerization conducted in anisole, the polymerization in ionic liquid had a stronger tendency for alternation. The tendency for alternation decreased in the order PhMI > NBMI > ChMI in [bmim][PF₆] and PhMI > ChMI > NBMI in anisole. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 2156–2165, 2003     

Quinone imine dye formation via photocycloaddition between isocyanates and chloranil

Photochemical [2+2]cycloaddition between electron-donating aryl isocyanates and chloranil was observed in acetonitrile or benzene, and the following elimination of carbon dioxide resulted in the formation of the corresponding quinone imine dyes. This new route for synthesis of quinone imine was investigated by product analyses, laser flash photolyses, and molecular orbital calculation.