A quantum chemical study on structure of 1,2-bis(diphenylphosphinoyl)ethane and phenol cocrystal

The cocrystal of 1,2-bis(diphenylphosphinoyl)ethane (DPPEO) with phenol (1:1) were studied theoretically with AM1, PM3, MNDO and MINDO/3 semi-empirical methods to elucidate its structure. The bond lengths and angles from theoretical studies of molecule DPPEO/phenol (1:1) were found to be as expected. Theoretical results, concerning with intermolecular van der Waals forces in cocrystal, were compared with the previously obtained experimental data and AM1 results were found to be the best fit for bond lengths and angles of DPPEO/phenol.     

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     

Comment on: “Confined states in two-dimensional flat elliptic quantum dots and elliptic quantum wires” [Physica E 11 (2001) 345]

We argue that the two-dimensional elliptic quantum dot problem with finite barrier cannot be exactly solved, contrary to a recent assertion (van den Broek and Peeters, Physica E 11 (2001) 345. We also prove it explicitly by numerically calculating the correct energy spectrum.     

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.     

The synthesis of azo compounds from nitro compounds using lead and triethylammonium formate

Aromatic nitro compounds were reduced to the corresponding symmetrically substituted azo compounds using lead as catalyst and triethylammonium formate as hydrogen donor. Various azo compounds containing additional reducible substituents including halogens, nitrile, acid, phenol, ester, methoxy functions, etc, have been synthesized in a single step by the use of this reagent. The conversion is reasonably fast, clean, high yielding and occurs at room temperature in methanol.     

Initial oxidation kinetics of copper (1 1 0) film investigated by in situ UHV-TEM

Previous studies of the initial stage of oxidation on clean single crystal of Cu(1 0 0) have been extended to the case of the Cu(1 1 0) surface. The dynamic observation of the nucleation and growth of Cu oxide by means of in situ ultra high vacuum transmission electron microscopy (UHV-TEM) shows a highly enhanced oxidation rate on Cu(1 1 0) surface as compared to Cu(1 0 0). The kinetic data on the nucleation and growth of the three-dimensional oxide islands agree well with our heteroepitaxial model of surface diffusion of oxygen.     

Stationary entanglement between macroscopic mechanical oscillators

We show that the optomechanical coupling between an optical cavity mode and two movable cavity mirrors is able to entangle two different macroscopic oscillation modes of the mirrors. This continuous variable entanglement is maintained by the light bouncing between the mirrors and is robust against thermal noise. In fact, it could be experimentally demonstrated using present technology. Received 2 September 2002 / Received in final form 10 October 2002 Published online 7 January 2003     

激光诱导间质肿瘤热疗的数值模拟和实验研究

本文在考虑生物组织物性动态变化的情况下建立了激光诱导间质肿瘤热疗(LITT)的物理数学模型,采用MonteCarlo方法数值模拟了LITT中激光能量在生物组织内的传输过程,基于Pennes生物传热方程和Arrhenius方程数值求解了组织内的温度分布和热损伤体积的变化,分析了热物性及血液灌注率的动态变化对LITT过程的影响,并与相应的离体实验结果进行了对比。数值模拟结果表明,组织的热物性及血液灌注率的动态变化对于热损伤体积的变化具有重要的影响。因此在激光诱导间质肿瘤热疗的数值模拟中应该考虑热物性及血液灌注率的动态变化以期为临床治疗方案的制定提供更为准确的依据。