Modelling diffraction patterns from one‐dimensionally disordered structures of AIIBVI crystals by Monte Carlo Technique IV. The 6H structure with different kinds of stacking faults

To investigate the one‐dimensionally disordered structures (ODDS) in the close packed (cp) crystals, the Monte Carlo computer simulation technique has been applied. Calculations of the diffraction intensity distributions along the 10.L reciprocal lattice row from the 6H(33) structure with the four different kinds of the stacking faults (SFs): growth, deformation, layer displacement and extrinsic fault are presented. In particular, using the simple frequency functions of the fault to fault distances, both random and non‐random distributions of the SFs are considered. Distinctive features of the diffraction patterns corresponding to the chosen examples of the transformations from the parent 6H(33) structure into another small‐period polytypes are discussed in detail. (© 2010 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

高师院校复变函数课程教学改革的探索

结合多年的教学实践和高师院校的特点,分析了复变函数课程教学中存在的问题,并提出了一些教学改革设想,如改革课程内容,进行教材建设,渗透数学文化,加强网络教学等,期望能为该课程的教学改革抛砖引玉.     

Heavy quarkonia spectra and their decays in a relativistic quark model

Using the phenomenological relativistic harmonic model (RHM) for quarks, we have obtained the masses of S wave charmonium and bottomonium states. The full Hamiltonian used in the investigation has Lorentz scalar plus vector confinement potential, along with the confined one gluon exchange potential (COGEP). A good agreement with the experimental masses for the ground and the radially excited states is obtained both for the triplet and singlet S wave mesons. The decay properties of the ground state charmonium and bottomonium are investigated.     

On proximality with Banach density one

Let (X,T)$(X,T)$ be a topological dynamical system. A pair of points (x,y)∈X²$(x,y)\in X^2$ is called Banach proximal if for any ε>0$\epsilon >0$, the set {n∈_Z+:d(Tⁿx,Tⁿy)<ε}$\{n\in {\mathbb{Z}}_{+}:d(T^{n}x,T^{n}y)<\epsilon \}$ has Banach density one. We study the structure of the Banach proximal relation. A useful tool is the notion of the support of a topological dynamical system. We show that a dynamical system is strongly proximal if and only if every pair in X²$X^2$ is Banach proximal. A subset S of X is Banach scrambled if every two distinct points in S form a Banach proximal pair but not asymptotic. We construct a dynamical system with the whole space being a Banach scrambled set. Even though the Banach proximal relation of the full shift is of first category, it has a dense Mycielski invariant Banach scrambled set. We also show that for an interval map it is Li–Yorke chaotic if and only if it has a Cantor Banach scrambled set.     

Molecular dynamics simulations and free energy calculations on the enzyme 4‐hydroxyphenylpyruvate dioxygenase

4‐Hydroxyphenylpyruvate dioxygenase is a relevant target in both pharmaceutical and agricultural research. We report on molecular dynamics simulations and free energy calculations on this enzyme, in complex with 12 inhibitors for which experimental affinities were determined. We applied the thermodynamic integration approach and the more efficient one‐step perturbation. Even though simulations seem well converged and both methods show excellent agreement between them, the correlation with the experimental values remains poor. We investigate the effect of slight modifications on the charge distribution of these highly conjugated systems and find that accurate models can be obtained when using improved force field parameters. This study gives insight into the applicability of free energy methods and current limitations in force field parameterization. © 2011 Wiley Periodicals, Inc. J Comput Chem 2011     

Palladium‐catalyzed carbonylative cyclization of 3‐bromoallyl alcohols leading to furan‐2(5H)‐ones

3‐Bromoallyl alcohols are carbonylatively cyclized under carbon monoxide pressure in toluene in the presence of a catalytic amount of Pd(OAc)₂ and PPh₃ along with Na₂CO₃ to give furan‐2(5H)‐ones in good yields. Copyright © 2012 John Wiley & Sons, Ltd.     

Anionic polymerization of N,N‐dialkyl‐2‐methylenebut‐3‐enamide: Effect of alkyl substituents on polymerization behavior

Anionic polymerizations of three 1,3‐butadiene derivatives containing different N,N‐dialkyl amide functions, N,N‐diisopropylamide (DiPA), piperidineamide (PiA), and cis‐2,6‐dimethylpiperidineamide (DMPA) were performed under various conditions, and their polymerization behavior was compared with that of N,N‐diethylamide analogue (DEA), which was previously reported. When polymerization of DiPA was performed at ?78 °C with potassium counter ion, only trace amounts of oligomers were formed, whereas polymers with a narrow molecular weight distribution were obtained in moderate yield when DiPA was polymerized at 0 °C in the presence of LiCl. Decrease in molecular weight and broadening of molecular weight distribution were observed when polymerization was performed at a higher temperature of 20 °C, presumably because of the effect of ceiling temperature. In the case of DMPA, no polymer was formed at 0 °C and polymers with relatively broad molecular weight distributions (M_w/M_n = 1.2) were obtained at 20 °C. The polymerization rate of PiA was much faster than that of the other monomers, and poly(PiA) was obtained in high yield even at ?78 °C in 24 h. The microstructure of the resulting polymers were exclusively 1,4‐ for poly(DMPA), whereas 20–30% of the 1,2‐structure was contained in poly(DiPA) and poly(PiA). © 2010 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 48: 3714–3721, 2010     

变系数模型变窗宽和一步局部M-估计

用变窗宽和一步局部M-估计对变系数模型的系数参数进行估计,得到了估计的渐近正态性.     

Minimal rambling sets with codimension one dominated splittings

In this paper,we study the dynamics of minimal rambling sets with codimension one dominatedsplittings