Versatile functional poly(3‐hexylthiophene) for hybrid particles synthesis by the grafting onto technique: Core@shell ZnO nanorods

We demonstrate an efficient strategy to anchor poly(3‐hexylthiophene) (P3HT) onto zinc oxide (ZnO) surfaces. Synthesis of a novel triethoxysilane‐terminated regioregular P3HT is herein reported and supported by thorough characterization. Three triethoxysilane‐terminated P3HTs of different molar masses were prepared via a hydrosilylation reaction from allyl‐terminated P3HT. MALDI‐TOF and ¹H NMR were performed to characterize the polymer and show that around 80% of the chains are end‐functionalized. These polymers were then grafted onto the ZnO nanorods to create a macromolecular self‐assembled monolayer. This versatile technique could be subsequently applied to different metal oxide surfaces, such as silicon, titanium, or indium‐tin oxide, and represents a new one‐pot strategy based on triethoxysilane coupling reaction. Importantly, the influence of the molar mass on the grafting density and the polymer shell thickness was studied via thermo gravimetric analysis and transmission electron microscopy. The optical properties of the hybrid materials were determined by UV–visible absorption and photoluminescence to show a quenching effect of P3HT fluorescence by ZnO when grafted. This electronic transfer associated with an improved miscibility of the ZnO@P3HT, makes these hybrid materials suitable candidates for photovoltaic applications. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2014 , 52, 30–38     

Numerical simulation of indoor suspension particles based on v-f model

This paper presents a new algorithm for the prediction of indoor suspension particle dispersion based on a v²-f model. In order to handle the near-wall turbulence anisotropy properly, which is significant in the dispersion of fine particles, the particle eddy diffusivity is calculated using different formulae among regions of the turbulent core and in the vicinity of walls. The new algorithm is validated by several cases performed in two ventilated rooms with various air distribution patterns. The simulation results reveal that v²-f nonlinear turbulence model combined with a particle convective equation gives satisfactory agreement with the experimental data. It is generally found that the dynamic equation combined with the v²-f model can properly handle low Reynolds number (LRN) flows which are usually encountered in indoor air flows and fine particle dispersion.     

Approximate and efficient calculation of dominant Lyapunov exponents of high-dimensional nonlinear dynamic systems

This short communication presents an efficient method for calculating dominant Lyapunov exponents (LEs) of high-dimensional nonlinear dynamic systems based on their reduced-order models obtained from the linear model reduction theory. Mathematical derivation shows that the LEs of the reduced-order models correspond to the dominant LEs of the original systems. Two numerical examples are provided to demonstrate the effectiveness of the method.     

C_(2~6)烯烃在H-ZSM-5分子筛周期性模型上吸附的理论研究

采用密度泛函理论中的PBE-D方法研究了C2~6直链烯烃以及丁烯异构体在H-ZSM-5分子筛周期性模型上的吸附行为。结果表明,对于C2~6直链烯烃,随着碳数的增加,烯烃的吸附能以-12 kJ/mol的常数线性增大,体系中色散校正能ED以-13 kJ/mol的常数线性增大,而不考虑范德华力的能量E*随碳数增加变化不大,只在C5和C6时由于空间阻力凸显而减小。ED显著大于E*,说明烯烃在分子筛孔道中吸附时范德华力起主要作用,且碳数增加其影响增大。丁烯异构体吸附能大小顺序为:反式-2-丁烯顺式-2-丁烯正丁烯异丁烯。正丁烯的3种异构体ED相近且都比正丁烯的大,3种异构体的吸附能差异由E*不同引起。差分电荷密度分析表明,烯烃双键与酸性中心之间有电子聚集,且聚集程度与π配位作用相一致,而且酸性中心H原子有质子化趋向,O原子及其周围电子增加。     

Conditionally Specified Space-Time Models for Multivariate Processes

This article proposes a class of conditionally specified models for the analysis of multivariate space-time processes. Such models are useful in situations where there is sparse spatial coverage of one of the processes and much more dense coverage of the other process(es). The dependence structure across processes and over space, and time is completely specified through a neighborhood structure. These models are applicable to both point and block sources; for example, multiple pollutant monitors (point sources) or several county-level exposures (block sources). We introduce several computational tricks that are integral for model fitting, give some simple sufficient and necessary conditions for the space-time covariance matrix to be positive definite, and implement a Gibbs sampler, using Hybrid MC steps, to sample from the posterior distribution of the parameters. Model fit is assessed via the DIC. Predictive accuracy, over both time and space, is assessed both relatively and absolutely via mean squared prediction error and coverage probabilities. As an illustration of these models, we fit them to particulate matter and ozone data collected in the Los Angeles, CA, area in 1995 over a three-month period. In these data, the spatial coverage of particulate matter was sparse relative to that of ozone.     

Estimating Precision in Functional Images

Abstract

Functional imaging of biologic parameters like in vivo tissue metabolism is made possible by Positron Emission Tomography (PET). Many techniques have been suggested for extracting such images from dynamic time-course sequences of reconstructed PET scans. Quantitating the precision of these estimates is important for drawing inferences on the biologic parameters. Analytic variance formulas are not immediate owing to the nonlinear methods used in extraction. The usual resampling approach is infeasible because each image reconstruction in PET is a computationally demanding solution to a high-dimensional linear inverse problem. We suggest an alternative simulation approach that approximates the distribution of reconstructed PET scans and performs a parametric bootstrap in the imaging domain. Results on a simplified model chosen to match the characteristics of PET reconstruction are very encouraging. Mixture analysis is used to estimate functional images; however, the suggested approach is general enough to extend to other techniques or imaging methods.     

Differential equation dynamical system based assessment model in GNSS interoperability

With the development of Global Navigation Satellite System (GNSS),the idea of GNSS interoperability is born and has become the focus of study in the field of satellite navigation.The popularity for GNSS to augment the interoperability with the existing ones necessitates the study of the assessment algorithm of this idea.In this paper,an assessment algorithm for interoperability comprehensive benefits based on the differential equation dynamical system is discussed.There are two important aspects in GNSS tha...     

A three‐dimensional Cartesian cut cell method for incompressible viscous flow with irregular domains

A three‐dimensional Cartesion cut cell method is presented for the simulations of incompressible viscous flows with irregular domains. A new model (referred to as ‘6+N’ model) is proposed to describe arbitrarily shaped cut cells and treat all the cells as polyhedrons with 6+N faces. The finite volume discretization of the Navier–Stokes equation is then implemented by using the ‘6+N’ model to separate the surface flux integrals into two parts, that is, the fluxes through the basic face of the hexahedron and those through the cutting surfaces. The previously proposed Kitta Cube algorithm and volume computer‐aided design platform (J. Comput. Aided. Des. 2005; 37(4): 1509–1520. Doi:10.1016/j.cad.2005.03.006) are adopted to generate cut cells and provide shape data and physical attributes for the numerical analysis. A modified SIMPLE‐based smoothing pressure correction scheme is applied to suppress checkerboard pressure oscillations caused by the collocated arrangement of velocities and pressure. The calculation accuracy of the numerical method expressed by L₁ and L _∞ norm errors is first demonstrated by the simulation of a pipe flow. Then its feasibility, efficiency, and potential in engineering applications are verified by applying it to solve natural convections between concentric spheres and between eccentric spheres. The heat transfer patterns in eccentric spheres are also obtained by using the numerical method. Copyright © 2011 John Wiley & Sons, Ltd.