Crystallographic report: Bis(norfloxacin)dilead(II) tetranitrate, [Pb2(H‐Norf)2(ONO2)4]

The centrosymmetric binuclear structure of [Pb₂(H‐Norf)₂(ONO₂)₄]shows the geometry around each lead(II) atom to be distorted trigonal bipyramidal with Pb–O distances ranging from 2.357(3) to 2.769(4) Å. Copyright © 2003 John Wiley & Sons, Ltd.     

核内核子－核子非弹散射截面（Ⅰ）

在与平均场、核内核子－核子弹性散射截面以及输运方程相统一的理论框架内推导了核内核子－核子非弹散射截面的解析表达式．其数值结果能很好地重现自由非弹截面的实验值，所计算的有效非弹截面与Ｄｉｒａｃ－Ｂｒｕｅｃｋｎｅｒ的计算结果相一致．     

Trefftz,collocation, and other boundary methods—A comparison

In this article we survey the Trefftz method (TM), the collocation method (CM), and the collocation Trefftz method (CTM). We also review the coupling techniques for the interzonal conditions, which include the indirect Trefftz method, the original Trefftz method, the penalty plus hybrid Trefftz method, and the direct Trefftz method. Other boundary methods are also briefly described. Key issues in these algorithms, including the error analysis, are addressed. New numerical results are reported. Comparisons among TMs and other numerical methods are made. It is concluded that the CTM is the simplest algorithm and provides the most accurate solution with the best numerical stability. © 2006 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq, 2007     

A symmetry-adapted force-constant lattice-dynamical model for single-walled carbon nanotubes

We develop a lattice-dynamical model based on the screw symmetry of single-walled carbon nanotubes that allows for reducing the size of the dynamical matrix to six, for all tube chiralities. The model uses force constants derived from fitting to the phonon dispersion of 2D graphite. We present the calculation procedure in a clear and transparent way, making the model easier to follow. We calculate the phonon dispersions of a number of nanotubes of different chiralities. The splitting of two highest Raman active modes and the radial breathing mode frequency are studied by changing the tube diameter and chirality.     

Synthesis,characterization, and micellization of an epoxy‐based amphiphilic diblock copolymer of ϵ‐caprolactone and glycidyl methacrylate by enzymatic ring‐opening polymerization and atom transfer radical polymerization

Amphiphilic diblock copolymer polycaprolactone‐block‐poly(glycidyl methacrylate) (PCL‐b‐PGMA) was synthesized via enzymatic ring‐opening polymerization (eROP) and atom transfer radical polymerization (ATRP). Methanol first initiated eROP of ?‐caprolactone (?‐CL) in the presence of biocatalyst Novozyme‐435 under anhydrous conditions. The resulting monohydroxyl‐terminated polycaprolactone (PCL–OH) was subsequently converted to a bromine‐ended macroinitiator (PCL–Br) for ATRP by esterification with α‐bromopropionyl bromide. PCL‐b‐PGMA diblock copolymers were synthesized in a subsequent ATRP of glycidyl methacrylate (GMA). A kinetic analysis of ATRP indicated a living/controlled radical process. The macromolecular structures were characterized for PCL–OH, PCL–Br, and the block copolymers by means of nuclear magnetic resonance, gel permeation chromatography, and infrared spectroscopy. Differential scanning calorimetry and wide‐angle X‐ray diffraction analyses indicated that the copolymer composition (?‐CL/GMA) had a great influence on the thermal properties. The well‐defined, amphiphilic diblock copolymer PCL‐b‐PGMA self‐assembled into nanoscale micelles in aqueous solutions, as investigated by dynamic light scattering and transmission electron microscopy. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 5037–5049, 2007     

Superconvergence of discontinuous Galerkin finite element method for the stationary Navier‐Stokes equations

This article focuses on discontinuous Galerkin method for the two‐ or three‐dimensional stationary incompressible Navier‐Stokes equations. The velocity field is approximated by discontinuous locally solenoidal finite element, and the pressure is approximated by the standard conforming finite element. Then, superconvergence of nonconforming finite element approximations is applied by using least‐squares surface fitting for the stationary Navier‐Stokes equations. The method ameliorates the two noticeable disadvantages about the given finite element pair. Finally, the superconvergence result is provided under some regular assumptions. © 2006 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 23: 421–436, 2007     

2‐Cyanoprop‐2‐yl dithiobenzoate mediated reversible addition–fragmentation chain transfer polymerization of acrylonitrile targeting a polymer with a higher molecular weight

The reversible addition–fragmentation chain transfer (RAFT) polymerization of acrylonitrile (AN) mediated by 2‐cyanoprop‐2‐yl dithiobenzoate was first applied to synthesize polyacrylonitrile (PAN) with a high molecular weight up to 32,800 and a polydispersity index as low as 1.29. The key to success was ascribed to the optimization of the experimental conditions to increase the fragmentation reaction efficiency of the intermediate radical. In accordance with the atom transfer radical polymerization of AN, ethylene carbonate was also a better solvent candidate for providing higher controlled/living RAFT polymerization behaviors than dimethylformamide and dimethyl sulfoxide. The various experimental parameters, including the temperature, the molar ratio of dithiobenzoate to the initiator, the molar ratio of the monomer to dithiobenzoate, the monomer concentration, and the addition of the comonomer, were varied to improve the control of the molecular weight and polydispersity index. The molecular weights of PANs were validated by gel permeation chromatography along with a universal calibration procedure and intrinsic viscosity measurements. ¹H NMR analysis confirmed the high chain‐end functionality of the resultant polymers. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 1272–1281, 2007     

Implementation of some higher-order convection schemes on non-uniform grids

A generalized formulation is applied to implement the quadratic upstream interpolation (QUICK) scheme, the second-order upwind (SOU) scheme and the second-order hybrid scheme (SHYBRID) on non-uniform grids. The implementation method is simple. The accuracy and efficiency of these higher-order schemes on non-uniform grids are assessed. Three well-known bench mark convection-diffusion problems and a fluid flow problem are revisited using non-uniform grids. These are: (1) transport of a scalar tracer by a uniform velocity field; (2) heat transport in a recirculating flow; (3) two-dimensional non-linear Burgers equations; and (4) a two-dimensional incompressible Navier-Stokes flow which is similar to the classical lid-driven cavity flow. The known exact solutions of the last three problems make it possible to thoroughly evaluate accuracies of various uniform and non-uniform grids. Higher accuracy is obtained for fewer grid points on non-uniform grids. The order of accuracy of the examined schemes is maintained for some tested problems if the distribution of non-uniform grid points is properly chosen.     

Anchoring Properties of Nematic Liquid Crystals Studied Using the Attenuated Total Reflection Method

By using the attenuated total reflection method associated with the excitation of surface plasmons, the tilt angle of the liquid crystal director and its gradient at the surface are measured in a planar nematic cell as a function of the applied voltage. The surface anchoring anisotropy δπ of the liquid crystal and the surface elastic constant k_s, are found to be δπ = 0.288 erg/cm and k_s, = 9·12 × 10^-11 erg, respectively, when the boundary condition suggested by Barbero et al is used. The theoretical and experimental values obtained with this boundary condition and that of Mada are discussed. The results show that the boundary condition proposed by Barbero et al is in better agreement with the experiment.