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.     

3d过渡金属掺杂M_2@Si_(20)(M=Sc-Zn)团簇的密度泛函理论研究

利用密度泛函理论(DFT)研究3d过渡金属掺杂硅团簇的几何结构和稳定性,计算了绝热电子亲和能和垂直电离能,内嵌双金属间距,自旋磁矩等.结果表明内嵌的Sc、Ti、V、Mn金属二聚体和十二面体硅笼构成了稳定的富勒烯结构,随着d电子数目的增加其内嵌的富勒烯构型有部分畸变,总体而言Si_(20)团簇掺杂双金属后稳定性得到了提高.     

基于不确定理论的铁路货运需求预测

合理预测铁路货运需求是铁路管理部门建设、运营等决策基础。为应对铁路货运需求的复杂变化,基于Pearson相关性分析方法筛选出铁路货运需求的七个具有关键影响的因素,并结合不确定理论建立不确定多元线性回归模型,相应的铁路货运预测结果由传统单一值变成可能的需求区间范围,更加符合处于不确定环境下的铁路货运需求实际情况。选取国家统计局2004~2016年相关数据进实证研究,并与回归模型以及BP模型的预测结果对比分析,实验表明不确定多元线性回归的预测结果更加精确。     

A new study of associating inhomogeneous fluids with classical density functional theory

ABSTRACT

A new density functional for the study of associating inhomogeneous fluids based on Wertheim's first-order thermodynamic perturbation theory is presented and compared to the most currently used associating density functionals. This functional is developed using the weighted density approximation in the range of association of hard spheres. We implement this functional within the framework of classical density functional theory together with modified fundamental measure theory to account for volume exclusion of hard spheres. This approach is tested against molecular simulations from literature of pure associating hard spheres and mixtures of non-associationg and associating hard spheres with different number of bonding sites close to a hard uniform wall. Furthermore, we compare and review our results with the performance of associating functionals from literature, one based on fundamental measure theory and the inhomogeneous version of Wertheim's perturbation theory. Results obtained with classical DFT and the three functionals show excellent agreement with molecular simulations in systems with one hard wall. For the cases of small pores where only one or two layers of fluid are allowed discrepancies between results with classical DFT and molecular simulations were found.     

Fabrication of red-emitting CaAlSiN3: Eu2+ through phosphor-in-glass approach for application in rear combination lamp

In this study, the red-emitting phosphor-in-glass (PiG) using the CaAlSiN₃: Eu²⁺ (CASN) phosphor is reported for the first time. The CASN: Eu²⁺ PiG samples with a maximum luminous flux of 25.1–29.4 for l minute at laser power of 1 W/mm² was obtained using a low-temperature glass frit and GPS furnace. Despite the increase in the phosphor from 15 to 25 wt%, the PiG produced at low temperature of 380 °C showed robust properties. Finally, the red PiG module designed for rear lamp applications maintains over 90% lumens for a minute at 350 mA and achieves an intense red light having a color temperature of 4589 K.     

A new non-perturbative approach in quantum mechanics for time-independent Schr?dinger equations

A new non-perturbative approach is proposed to solve time-independent Schr?dinger equations in quantum mechanics.It is based on the homotopy analysis method(HAM)that was developed by the author in 1992 for highly nonlinear equations and has been widely applied in many fields.Unlike perturbative methods,this HAM-based approach has nothing to do with small/large physical parameters.Besides,convergent series solution can be obtained even if the disturbance is far from the known status.A nonlinear harmonic oscillator is used as an example to illustrate the validity of this approach for disturbances that might be one thousand times larger than the possible superior limit of the perturbative approach.This HAM-based approach could provide us rigorous theoretical results in quantum mechanics,which can be directly compared with experimental data.Obviously,this is of great benefit not only for improving the accuracy of experimental measurements but also for validating physical theories.     

A theoretical computational model of a plate in hypersonic flow

A theoretical model of an elastic panel in hypersonic flow is derived to be used for design and analysis. The nonlinear von Kármán plate equations are coupled with 1st order Piston Theory and linearized at the nonlinear steady-state deformation due to static pressure differential and thermal loads. Eigenvalue analysis is applied to determine the system’s stability, natural frequencies and mode shapes. Numerically time marching the equations provides transient response prediction which can be used to estimate limit cycle oscillation amplitude, frequency and time to onset. The model’s predictive capability is assessed by comparison to an experiment conducted at a free stream flow of Mach 6. Good agreement is shown between the theoretical and experimental natural frequencies and mode shapes of the fluid–structure system. Stability analysis is performed using linear and nonlinear methods to plot stability, flutter and buckling zones on a free stream static pressure vs temperature differential plane.     

基于Retinex理论与概率非局部均值的红外图像增强方法

针对传统红外图像增强算法中细节模糊及过度增强的问题,提出了一种基于Retinex理论与概率非局部均值相结合的红外图像增强方法.首先通过单尺度Retinex方法调整图像中过暗与过亮部分的灰度级;然后利用概率非局部均值对图像进行分解处理得到基本层与细节层,对基本层采用直方图均衡化拉伸对比度,对细节层采用非线性函数进行增强;最后,将不同层次的结果融合得到对比度与细节增强的红外图像.用该方法对多组不同场景的红外图像进行仿真实验,并将其与多种增强方法进行主、客观对比分析,结果表明所提方法在红外图像的细节及对比度增强方面都获得了更好的效果.