Morphology,surface roughness,electron inelastic and quasielastic scattering in elastic peak electron spectroscopy of polymers

In elastic peak electron spectroscopy (EPES), the nearest vicinity of elastic peak in the low kinetic energy region reflects electron inelastic and quasielastic processes. Incident electrons produce surface excitations, inducing surface plasmons, with the corresponding loss peaks separated by 1–20 eV energy from the elastic peak. In this work, X‐ray photoelectron spectroscopy (XPS) and helium pycnometry are applied for determining surface atomic composition and bulk density, whereas atomic force microscopy (AFM) is applied for determining surface morphology and roughness. The component due to electron recoil on hydrogen atoms can be observed in EPES spectra for selected primary electron energies. Simulations of EPES predict a larger contribution of the hydrogen component than observed experimentally, where hydrogen deficiency is observed. Elastic peak intensity is influenced more strongly by surface morphology (roughness and porosity) than by surface excitations and quasielastic scattering of electrons by hydrogen atoms. Copyright © 2007 John Wiley & Sons, Ltd.     

Electrochemical dimerization of phenacyl bromides N-acylhydrazones—a new way to 1-N-acylamino-2,5-diaryl-pyrroles

Cathodic reduction of phenacyl bromides N-acyl hydrazones lead to dimeric 1,4-diaryl-1,4-butanedione di-N-acylhydrazones, which give the corresponding 1-N-acylamino-2,5-diarylpyrroles in good yields.     

含一般模糊弹性约束的广义模糊变量线性规划

建立并讨论了一类含有一般模糊弹性约束的广义模糊变量线性规划问题.首先,简单介绍了结构元方法并对结构元加权排序中权函数表征决策者风险态度进行了深入分析.然后选取风险中性的决策者来定义序关系,应用Verdegay模糊线性规划方法将含一般模糊弹性约束的广义模糊变量线性规划转化经典的线性规划问题,简化了原问题的求解.最后通过数值算例进一步说明了该方法的有效性.     

A finite volume cell‐centered Lagrangian hydrodynamics approach for solids in general unstructured grids

A finite volume cell‐centered Lagrangian hydrodynamics approach, formulated in Cartesian frame, is presented for solving elasto‐plastic response of solids in general unstructured grids. Because solid materials can sustain significant shear deformation, evolution equations for stress and strain fields are solved in addition to mass, momentum, and energy conservation laws. The total stress is split into deviatoric shear stress and dilatational components. The dilatational response of the material is modeled using the Mie‐Grüneisen equation of state. A predicted trial elastic deviatoric stress state is evolved assuming a pure elastic deformation in accordance with the hypo‐elastic stress‐strain relation. The evolution equations are advanced in time by constructing vertex velocity and corner traction force vectors using multi‐dimensional Riemann solutions erected at mesh vertices. Conservation of momentum and total energy along with the increase in entropy principle are invoked for computing these quantities at the vertices. Final state of deviatoric stress is effected via radial return algorithm based on the J‐2 von Mises yield condition. The scheme presented in this work is second‐order accurate both in space and time. The suitability of the scheme is evinced by solving one‐ and two‐dimensional benchmark problems both in structured grids and in unstructured grids with polygonal cells. Copyright © 2013 John Wiley & Sons, Ltd.     

On the temperature Dependence of the orientational Order Parameter in the Nematic Phase of Cyanophenyl Behzoates

The orientational order parameters fot two liquid crystal materials, 4-cyanophenyl 4-butylbenzoate and 4-cyanophenyl 4-pentylbenzoate, have been derived by measuring the change in the refractive index as function of temperature. The order parameters are compared with MaierSaupe theory, and the sharpness of the transitions has been shown using the Haller's plot.     

New tetraphenylpyridinium-baseci luminogens with aggregation-induced emission characteristics

The research on aggregation-induced emission （AIE） has drawn increasing interests in the past decade. With the efforts scientists paid, a variety of AIE systems have been developed, among which the tetraphenylethelene and silole derivatives are the most studied. Development of new AIE systems could further enrich the AIE molecules and promote the development of AIE area. In this communication, we prepared a new AIE system based on 1,2,4,6-tetraphenylpyridinium ions according to the restriction of intramolecular rotation mechanism. These molecules could be facilely synthesized via one-step and one-pot reaction. The ionic AIE-active molecules could find wide application in sensing and optoelectronic areas.     

New analytical expressions,symmetry relations and numerical solutions for the rotational overlap integrals

In this article, extremely simple analytical formulas are obtained for rotational overlap integrals which occur in integrals over two reduced rotation matrix elements. The analytical derivations are based on the properties of the Jacobi polynomials and beta functions. Numerical results and special values for rotational overlap integrals are obtained by using symmetry properties and recurrence relationships for reduced rotation matrix elements. The final results are of surprisingly simple structures and very useful for practical applications. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012     

Determination of crack growth kinetics in non-reinforced semi-crystalline thermoplastics using the linear elastic fracture mechanics (LEFM) approach

The aim of this study was to find a satisfactory method to characterize the fatigue crack growth behavior of non-reinforced, semi-crystalline thermoplastic polymers using linear elastic fracture mechanics (LEFM). For this, crack growth curves (crack length versus cycle number) as well as crack growth kinetics curves (crack growth rate da/dN versus amplitude stress intensity factor ΔK) had to be generated. As methods suggested by ISO 15850 and ASTM E 647-11 failed to provide satisfactory results for the crack growth curves, a more advanced method was searched for and finally found in the literature. Regarding the crack growth kinetics curve, the idea of the calculation was based on methods recommended in ISO 15850 and ASTM E 647-11. However, these methods had to be considerably modified and improved in order to get accurate results with little scatter. The whole methodology was developed and verified with fatigue crack growth tests on two semi-crystalline thermoplastics (polyoxymethylene POM and polyetheretherketone PEEK).     

Conformational properties of propargyloxy-calix[4]arene tricarboxamides: NMR and DFT studies on the O-through-the-annulus rotation

The size limit of substituents allowing O-through-the-annulus rotation of substituted calix[4]arenes was further extended to the propargyloxy group in 24-propargyloxy-25,26,27-tris(N,N-dimethylcarbamoylmethoxy)-p-tert-butylcalix[4]arene by demonstrating its free but slow motion affording equilibrium between the partial cone and 1,2-alternate conformers. The effect of solvent and upper rim substituents R¹ on the conformational inversion was investigated by means of ¹H NMR. The rotational isomerisation of the parent (R¹ = H) analogue could not unambiguously be detected. The experimental results were supported by comprehensive density functional theory studies.