Designing spirobifullerene core based three-dimensional cross shape acceptor materials with promising photovoltaic properties for high-efficiency organic solar cells

The development of organic electron acceptor materials is one of the key factors for realizing high-performance organic solar cells (OSCs). Nonfullerene electron acceptors, compared to traditional fullerene acceptor materials, have gained much impetus owing to their better optoelectronic tunabilities and lower cost, as well as higher stability. Therefore, 5 three-dimensional (3D) cross-shaped acceptor materials having a spirobifullerene core flanked with 2,1,3-benzothiadiazole are designed from a recently synthesized highly efficient acceptor molecule SF(BR) ₄ and are investigated in detail with regard to their use as acceptor molecules in OSCs. The density functional theory (DFT) and time-dependent DFT (TDDFT) calculations have been performed for the estimation of frontier molecular orbital (FMO) analysis, density of states analysis, reorganization energies of electron and hole, dipole moment, open-circuit voltage, photo-physical characteristics, and transition density matrix analysis. In addition, the structure-property relationship is studied, and the influence of end-capped acceptor modifications on photovoltaic, photo-physical, and electronic properties of newly selected molecules ( H1-H5 ) is calculated and compared with reference ( R ) acceptor molecule SF(BR) ₄ . The structural tailoring at terminals was found to effectively tune the FMO band gap, energy levels, absorption spectra, open-circuit voltage, reorganization energy, and binding energy value in selected molecules H1 to H5 . The 3D cross-shaped molecules H1 to H5 suppress the intermolecular aggregation in PTB7-Th blend, which leads to high efficiency of acceptor material H1 to H5 in OSCs. Consequently, better optoelectronic properties are achieved from designed molecules H1 to H5 . It is proposed that the conceptualized molecules are superior than highly efficient spirobifullerene core-based SF(BR) ₄ acceptor molecules and, thus, are recommended to experiments for future developments of highly efficient solar cells.     

浸没边界-简化热格子Boltzmann方法研究及其应用

针对流固耦合传热问题,本文提出了一种基于浸没边界-简化热格子玻尔兹曼方法(immersed boundary method-simplified thermal lattice Boltzmann method,IB-STLBM)的耦合模型.不同于传统的格子玻尔兹曼方法使用分布函数演化流场和温度场,简化热格子玻尔兹曼方法(simplified thermal lattice Boltzmann method,STLBM)的演化过程不需要依赖分布函数,只涉及平衡态分布函数和非平衡态分布函数,能够直接演化宏观量,极大减小了计算过程中所占用的虚拟内存,简化了边界条件的实现方式,同时具有较高的稳定性.传统的浸没边界法对流场的计算采用欧拉网格,对固体边界采用拉格朗日网格,认为固体边界是对流场产生某种体积力.在应用浸没边界法时,汲取介观的思想,把固体的介入看作是对流场的干扰,打破了固体附近流体介观微团颗粒原始的平衡状态,这种干扰可以看作是在耦合边界上产生的一个非平衡项,可用非平衡态分布函数来表示.基于此,在模型中浸没边界法与简化热格子玻尔兹曼方法更紧密联系在一起,更大程度发挥二者的优点,整个计算过程更加简单直观,符合物理特性.通过对热圆柱绕流和内含热颗粒的封闭方腔自然对流问题的模拟以及对其结果的分析,验证了该算法在求解流固耦合传热问题的有效性和可行性.      

Stochastic upscaling of random microstructures

In this work we present an upscaling technique for multi-scale computations based on random microstructures modelled as realisations of lognormally distributed random fields, or described by randomly distributed inclusions in a homogeneous matrix. Their corresponding coarse-scale model parameters are considered as uncertain, and are approximated by random variables, the distributions of which are obtained via polynomial chaos based Bayesian procedures in which the fine-scale energy is used as an observation. (© 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim)     

Electrical Impedance Spectroscopic Study of CNT/Ethylene-alt-CO/Propylene-alt-CO Polyketones Nanocomposite

Impedance spectroscopy was utilized to investigate the dielectric properties, ac conductivity and charge transport mechanisms in propylene-alt-CO/ethylene-alt-CO (EPEC) random terpolymer filled with multi-walled carbon nanotubes (MWCNT) as a function of nanofiller content, frequency, and temperature. Equivalent resistor-capacitor (RC) circuit models were proposed to describe the impedance characteristics of the unfilled terpolymer and the nanocomposite at different temperatures. For the nanocomposites, the ac conductivity tended to be frequency independent at low frequencies. At high frequencies, the ac conductivity increased with frequency. The dc conductivity (i.e., plateau of the ac conductivity at low frequencies) at room temperature increased from 10^?9 (Ω·m)^?1 for the unfilled polymer to l0^?3 (Ω·m)^?1 for the 6 wt% MWCNT/EPEC nanocomposite. At low temperatures, the equivalent RC model for EPEC-0 and EPEC-2 was found to consist of a parallel RC circuit. However, for 6 wt% MWCNT/EPEC nanocomposite, an RC model consisting of an R/constant phase element (CPE) circuit and a resistor in series was required to describe the impedance behavior of the nanocomposite.     

Large sample prediction intervals for future geometric mean a comparative study

This paper provides simulation comparisons among the performance of 11 possible prediction intervals for the geometric.mean of a Pareto distribution with parameters (αB, ). Six different procedures were used to obtain these intervals , namely; true inter -val , pivotal interval , maximum likelihood estimation interval, centrallimit teorem interval, variance stabilizing interval and a mixture of the above intervals . Some of these intervals are valid if the observed sample size m,are large , others are valid if both, n and the future sample size m, are large. Some of these intervals require a knowledge of α or B, while others do not. The simulation validation and efficiency study shows that intervals depending on the MLE's are the best. The second best intervalsare those obtained through pivotal methods or variance stabilization transformation. The third group of intervals is that which depends on the central limit theorem when λ is known. There are two intervals which proved to be unacceptable under any criterion.