草酰胺分子构型、稳定性、IR光谱及分子轨道的密度泛函与从头算研究

运用多种密度泛函理论 (DFT)和从头算 (abinitio)方法研究了草酰胺顺、反异构体的分子几何构型 ,结果表明Beck88交换函数与LYP非局域相关函数形成杂化的DFT方法B3LYP与MP2方法计算结果比较吻合。在此基础上选择B3LYP方法对草酰胺分子电子结构、红外光谱和前线分子轨道组成进行了系统研究 ;与实验事实对比分析了气态草酰胺分子中配位原子的反应活性     

Simultaneous Approximation for Generalized Baskakov-Durrmeyer-Type Operators

The present paper deals with the study of a Durrmeyer-type integral modification of certain modified Baskakov operators. Here we study simultaneous approximation properties for these operators by using the iterative combinations. We obtain an asymptotic formula and an error estimation in terms of higher order modulus of continuity for these operators.      

Entropy estimate for high-dimensional monotonic functions

We establish upper and lower bounds for the metric entropy and bracketing entropy of the class of d-dimensional bounded monotonic functions under L^p norms. It is interesting to see that both the metric entropy and bracketing entropy have different behaviors for p<d/(d-1) and p>d/(d-1). We apply the new bounds for bracketing entropy to establish a global rate of convergence of the MLE of a d-dimensional monotone density.     

An algorithm for computing Jordan chains and inverting analytic matrix functions

We present an efficient algorithm for obtaining a canonical system of Jordan chains for an n × n regular analytic matrix function A(λ) that is singular at the origin. For any analytic vector function b(λ), we show that each term in the Laurent expansion of A(λ)⁻¹b(λ) may be obtained from the previous terms by solving an (n + d) × (n+d) linear system, where d is the order of the zero of det A(λ) at λ = 0. The matrix representing this linear system contains A(0) as a principal submatrix, which can be useful if A(0) is sparse. The last several iterations can be eliminated if left Jordan chains are computed in addition to right Jordan chains. The performance of the algorithm in floating point and exact (rational) arithmetic is reported for several test cases. The method is shown to be forward stable in floating point arithmetic.     

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     

Differential operators on Hilbert modular forms

We investigate differential operators and their compatibility with subgroups of SL₂n(R). In particular, we construct Rankin-Cohen brackets for Hilbert modular forms, and more generally, multilinear differential operators on the space of Hilbert modular forms. As an application, we explicitly determine the Rankin-Cohen bracket of a Hilbert-Eisenstein series and an arbitrary Hilbert modular form. We use this result to compute the Petersson inner product of such a bracket and a Hilbert modular cusp form.     

The effect of nanoparticle shape on polymer‐nanocomposite rheology and tensile strength

Nanoparticles can influence the properties of polymer materials by a variety of mechanisms. With fullerene, carbon nanotube, and clay or graphene sheet nanocomposites in mind, we investigate how particle shape influences the melt shear viscosity η and the tensile strength τ, which we determine via molecular dynamics simulations. Our simulations of compact (icosahedral), tube or rod‐like, and sheet‐like model nanoparticles, all at a volume fraction ? ≈ 0.05, indicate an order of magnitude increase in the viscosity η relative to the pure melt. This finding evidently can not be explained by continuum hydrodynamics and we provide evidence that the η increase in our model nanocomposites has its origin in chain bridging between the nanoparticles. We find that this increase is the largest for the rod‐like nanoparticles and least for the sheet‐like nanoparticles. Curiously, the enhancements of η and τ exhibit opposite trends with increasing chain length N and with particle shape anisotropy. Evidently, the concept of bridging chains alone cannot account for the increase in τ and we suggest that the deformability or flexibility of the sheet nanoparticles contributes to nanocomposite strength and toughness by reducing the relative value of the Poisson ratio of the composite. The molecular dynamics simulations in the present work focus on the reference case where the modification of the melt structure associated with glass‐formation and entanglement interactions should not be an issue. Since many applications require good particle dispersion, we also focus on the case where the polymer‐particle interactions favor nanoparticle dispersion. Our simulations point to a substantial contribution of nanoparticle shape to both mechanical and processing properties of polymer nanocomposites. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 1882–1897, 2007     

Synthesis and structure of O-(arylcarbamoyl)butyrhydroximoyl chlorides

The O-(arylcarbamoyl)butyrhydroximoyl chlorides were synthesized, and the x-ray structural analysis (XSA) of one of them — O-(o-tolylcarbamoyl)butyrhydroximoyl chloride — was performed. It was established from the data of the XSA and the PMR spectra that all synthesized compounds are the Z isomers.Institute of Physiologically Active Substances, Russian Academy of Sciences, 142432 Chernogolovka. Translated from Izvestiya Akademii Nauk, Seriya Khimicheskaya, No. 2, pp. 315–319, February, 1992.     

On Genuine Bernstein–Durrmeyer Operators

We continue the studies on the so–called genuine Bernstein–Durrmeyer operators U _n by establishing a recurrence formula for the moments and by investigating the semigroup T(t) approximated by U _n . Moreover, for sufficiently smooth functions the degree of this convergence is estimated. We also determine the eigenstructure of U _n , compute the moments of T(t) and establish asymptotic formulas. Received: January 26, 2007.     

A non-isothermal Ginzburg–Landau model in superconductivity: Existence,uniqueness and asymptotic behaviour

In this paper we study a Ginzburg–Landau model which describes the behaviour of a superconducting material including thermal effects. We extend the traditional formulation of the problem, by introducing the temperature as an additional state variable. Accordingly, together with the Gor’kov–Eliashberg system, we introduce an evolution equation for the absolute temperature. We examine in detail the case which allows only variations of the concentration of superconducting electrons and of the temperature, neglecting the electromagnetic field. For this problem existence and uniqueness of the solution are shown. Finally we analyze the asymptotic behaviour of the solutions, proving that the system possesses a global attractor.