Controlled electropolymerization based on self-dimerizations of monomers

Electropolymerization is one of the most important methodologies to synthesize and develop conducting polymers. The complexity of the polymerization mechanism, ion doping processes and structural defects are considered to be symbiotic and unavoidable, making the stagnant state and huge band gap with advanced interdisciplinary research fields and important applications in the last three decades. Herein, we provide a point of view into controlled electropolymerization by regioselective activation reactions of monomers, where self-dimerizations instead of self-electropolymerizations were utilized. The resulting dimers play a role in the connections between functional building blocks to form functional polymers on demand. This account highlights the typical findings in controlled electropolymerizations as a forum for discussing new opportunities in exploiting novel designs and applications.     

Preparation and characterization of fragrance by extracting the essential oils from different raw materials

The extraction is a simple process and it is widely used to extract the fragrances in fragrance industries from essential oils. There are number of compounds (i.e. flowers, oils, leaves etc.) from which we can prepare the fragrance by extracting the essential oils from them. In this work, we have prepared the fragrance from the essential oils by the liquid-liquid extraction process, where the essential oil presented as the concentrated hydrophobic liquid containing volatile aroma compounds. We used the combination of Gas chromatography and Mass spectrometry (GC/MS) characterization techniques to make our product more useful, convenient and compitative with the other fragrance available in the market. This study would be helpful to understand the preparation of the fragrance from the concentrated hydrophobic liquid type essential oils which contains volatile aroma compounds by using a significant liquid-liquid extraction process.     

PBFC-PI量子动力学方法及应用

对多原子体系的量子动力学计算非常重要, 然而, 对含六原子以上的分子体系进行精确量子动力学计算仍具挑战性. 面向过程的基函数定制(PBFC)-并行迭代(PI)方法是一种高效的量子动力学方法, 已应用于对含九原子的丙二醛异构体系的氢迁移速率的精确量子计算. 本综述首先阐明了PBFC的基本思想, 之后重点回顾了PBFC-PI方法的具体内容、 该方法与其它方法的结合及其应用方面的新进展. 应用这些方法实现了对单氢迁移、 协同双氢迁移和分步双氢迁移3种类型基准体系的大规模并行计算, 有助于获得对氢迁移过程的新认识.     

Optimal Control for Multiscale Elliptic Equations with Rough Coefficients

This paper concerns the convex optimal control problem governed by multiscale elliptic equations with arbitrarily rough $L^\infty$ coefficients, which has not only complex coupling between nonseparable scales and nonlinearity, but also important applications in composite materials and geophysics. We use one of the recently developed numerical homogenization techniques, the so-called Rough Polyharmonic Splines (RPS) and its generalization (GRPS) for the efficient resolution of the elliptic operator on the coarse scale. Those methods have optimal convergence rate which do not rely on the regularity of the coefficients nor the concepts of scale-separation or periodicity. As the iterative solution of the nonlinearly coupled OCP-OPT formulation for the optimal control problem requires solving the corresponding (state and co-state) multiscale elliptic equations many times with different right hand sides, numerical homogenization approach only requires one-time pre-computation on the fine scale and the following iterations can be done with computational cost proportional to coarse degrees of freedom. Numerical experiments are presented to validate the theoretical analysis.     

Almost Automorphic and Almost Periodic Dynamics for Quasimonotone Non-Autonomous Functional Differential Equations

The occurrence of almost automorphic dynamics for monotone non-autonomous recurrent finite-delay functional differential equations is analyzed. Topological methods are used to ensure its presence in the case of existence of semicontinuous semi-equilibria. When these semi-equilibria are continuous and strong, the presence of almost automorphic extensions is persistent under small perturbations. The above method provides a minimal set isomorphic to the base in the case of a convex semiflow. Some examples show the applicability of these results.     

Geometrically non-linear transverse vibrations of C-S-S-S and C-S-C-S rectangular plates

This paper is concerned with a new improved formulation of the theoretical model previously developed by Benamar et al. based on Hamilton's principle and spectral analysis, for the geometrically non-linear vibrations of thin structures. The problem is reduced to a non-linear algebraic system, the solution of which leads to determination of the amplitude-dependent fundamental non-linear mode shapes, the frequency parameters, and the non-linear stress distributions. The cases of C-S-C-S and C-S-S-S rectangular plates are examined, and the results obtained are in a good qualitative and quantitative agreement with the previous available works, based on various methods. In order to obtain explicit analytical solutions for the first non-linear mode shapes of C-S-C-S RP² and C-S-S-S RP, which are expected to be very useful in engineering applications and in further analytical developments, the improved version of the semi-analytical model developed by El Kadiri et al. For beams and fully clamped rectangular plates, has been slightly modified, and adapted to the above cases, leading to explicit expressions for the higher basic function contributions, which are shown to be in a good agreement with the iterative solutions, for maximum non-dimensional vibration amplitude values up to 0.75 and 0.6 for the first non-linear mode shapes of C-S-C-S RP and C-S-S-S RP, respectively.     

Gauss–Seidel Estimation of Generalized Linear Mixed Models With Application to Poisson Modeling of Spatially Varying Disease Rates

Generalized linear mixed models (GLMMs) are often fit by computational procedures such as penalized quasi-likelihood (PQL). Special cases of GLMMs are generalized linear models (GLMs), which are often fit using algorithms like iterative weighted least squares (IWLS). High computational costs and memory space constraints make it difficult to apply these iterative procedures to datasets having a very large number of records.

We propose a computationally efficient strategy based on the Gauss–Seidel algorithm that iteratively fits submodels of the GLMM to collapsed versions of the data. The strategy is applied to investigate the relationship between ischemic heart disease, socioeconomic status, and age/gender category in New South Wales, Australia, based on outcome data consisting of approximately 33 million records. For Poisson and binomial regression models, the Gauss–Seidel approach is found to substantially outperform existing methods in terms of maximum analyzable sample size. Remarkably, for both models, the average time per iteration and the total time until convergence of the Gauss–Seidel procedure are less than 0.3% of the corresponding times for the IWLS algorithm. Platform-independent pseudo-code for fitting GLMS, as well as the source code used to generate and analyze the datasets in the simulation studies, are available online as supplemental materials.