Extremely Photostable Electron-Deficient Phthalocyanines that Generate High Levels of Singlet Oxygen

A robust lead-mediated synthetic procedure for the generation of phthalocyanines substituted with electron-withdrawing groups has been developed. The free-base phthalocyanine and various metal complexes were prepared without discernible degradation of the peripheral electron-withdrawing substituents. Upon irradiation with red light, some of the thus-obtained metal complexes generated high levels of singlet oxygen. In particular, a palladium complex exhibited attractive photostability upon exposure to singlet oxygen as a bleaching agent. The photostability of such complexes that may manifest concomitantly to the generation of high levels of singlet oxygen was attributed to the presence of the electron-withdrawing groups, which results in energetically low-lying highest occupied molecular orbitals.     

Probing molecular environments with a fictitious isotopic dipole

A HD-like (HD: mono-deuterated hydrogen molecule) isotopic dipole moment is proposed as a sensible probe for molecular environments, in particular for electrostatic fields and polarizable (reactive) sites of molecules. Fictitious nuclear masses are chosen in order to yield a rigid dipole with a small appropriate magnitude. Upon subtracting the Born-Oppenheimer energy, the interaction is reduced to field-dipole-like and dipole-polarizability-like terms, the last one being particularly informative since connected to potentially reactive sites. Possible asymmetries of this term appear as signatures of charged sites in the molecule. The field strength and orientation are easily obtained by identifying the minimum field-dipole energy configuration and flipping the dipole from it. Tests with hydrogen, water, benzene, and chlorobenzene molecules confirm the good performance of the method. In an application to test the present models for hydrogen activation by a frustrated Lewis pair, the full potential of the method is assessed.     

Theoretical Design of Biodegradable Phthalic Acid Ester Derivatives in Marine and Freshwater Environments

The biodegradability of phtalic acid esters in marine and freshwater environments was characterized by their binding free energy with corresponding degrading enzymes. According to comprehensive biodegradation effects weights, the binding free energy values were converted into dimensionless efficacy coefficient using ratio normalization method. Then, considering comprehensive dual biodegradation effects value and the structural parameters of PAEs in both marine and freshwater environments, a 3D-QSAR pharmacophore model was constructed, five PAE derivatives (DBP−COOH, DBP−CHO, DBP−OH, DINP−NH₂, and DINP−NO₂) were screened out based on their environmental friendliness, functionality and stability. The prediction of biodegradation effects on five PAE derivatives by biodegradation models in marine and freshwater environment increased by 15.90 %, 15.84 %, 27.21 %, 12.33 %, and 8.32 %, and 21.57 %, 15.21 %, 20.99 %, 15.10 %, and 9.74 %, respectively. By simulating the photodegradation path of the PAE derivative molecular, it was found that DBP−OH can generate ^.OH and provides free radicals for the photodegradation of microplastics in the environment.     

煤与生物质混烧灰荷电特性研究

对玉米秸分别与两种煤以不同比例混烧生成的混烧灰进行了荷电特性研究。利用法拉第杯荷电量检测系统和静电低压撞击器(ELPI)测量了混烧灰的总体荷质比及分级荷质比,并借助于成分分析及形貌分析结果讨论了其影响机理。结果表明,随着生物质掺入量在混烧燃料中的增加,混烧灰的成分组成发生变化,使得其介电常数变大,比电阻增大,表面吸附能力增强,从而使混烧灰的总体荷质比有一定的上升趋势。对混烧灰的分级荷质比测量结果表明,排除灰样粒径的影响,生物质的掺入使得混烧灰的荷电能力得以增强,但影响相对较小,颗粒粒径是影响混烧灰荷电能力的主要因素。     

星载海洋激光雷达最佳工作波长分析

星载激光雷达是实现海洋垂直剖面探测的有效工具,也是目前迫切需求的海洋光学遥感手段。对星载海洋激光雷达的波长参数进行评估对保证探测有效性具有重要意义。本文从探测深度和信噪比两方面分析了星载海洋激光雷达探测全球海洋的最佳波长。利用MODIS 10个波段的水体光学特性数据,估算全球海水探测深度及相应的最优波长;并根据太阳夫琅禾费暗线特性,对信号信噪比进行优化。结果表明:在探测深度方面,最优探测波长在488 nm波段的海洋占全球海洋面积的70%左右,并且全球95%以上的海域在488 nm波段的探测深度优于0.8倍的真光层深度;在信噪比方面,相对于488 nm波段,486.134 nm夫琅禾费暗线处采用0.1 nm带宽的滤光片可以将背景光强度降低70%,相应地回波信噪比整体提升了约5.0%。就全球海洋探测来说,使用486.134 nm作为探测波长可以提高探测深度,有效抑制太阳背景光,提高信噪比,因此,486.134 nm是星载海洋激光雷达的最佳工作波长。     

Luminescent Thin Films Enabled by CsPbX3 (X=Cl,Br, I) Precursor Solution

Inorganic cesium lead halide perovskite nanocrystals are candidates for lighting and display materials due to their outstanding optoelectronic properties. However, the dissolution issue of perovskite nanocrystals in polar solvents remains a challenge for practical applications. Herein, we present a newly designed one-step spin-coating strategy to prepare a novel multicolor-tunable CsPbX₃ (X=Cl, Br, I) nanocrystal film, where the CsPbX₃ precursor solution was formed by dissolving PbO, Cs₂CO₃, and CH₃NH₃X into the ionic liquid n-butylammonium butyrate. The as-designed CsPbX₃ nanocrystal films show high color purity with a narrow emission width. Also, the blue CsPb(Cl/Br)₃ film demonstrates an absolute photoluminescence quantum yields (PLQY) of 15.6 %, which is higher than 11.7 % of green CsPbBr₃ and 8.3 % of red CsPb(Br/I)₃ film. This study develops an effective approach to preparing CsPbX₃ nanocrystal thin films, opening a new avenue to design perovskite nanocrystals-based devices for lighting and display applications.     

托卡马克真空室内线圈水冷管道接头强化二次流的数值研究

基于计算流体力学(CFD)理论，研究了不同曲率半径的螺旋导流片的托卡马克真空室内线圈水冷管道接头。利用湍流数值模拟方法，分析了线圈管道接头导流片曲率半径比、冷却水入口流速对线圈管道内流体平均雷诺数分布的影响。结果表明，不同导流片曲率半径比的线圈管道内的流体雷诺数分布曲线相似，平均雷诺数随入口流速的增加而增大，管道接头出口雷诺数随导流片曲率半径比的增大而减小，导流片曲率半径比小的管接头更适用于线圈水冷曲线管的二次流强化。此外，还为导流片曲率半径比为0.2的管接头拟合了管接头出口雷诺数与入口流速的关系式，为进一步研究类似于托卡马克真空室内线圈管道的曲线管接头的二次流强化提供理论基础。     

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.     

Investigation on the effect of density ratio on the convergence behavior of partitioned method for fluid–structure interaction simulation

In order to investigate the effect of density ratio of fluid and solid on the convergence behavior of partitioned FSI algorithm, three strong-coupling partitioned algorithms (fixed-point method with a constant under-relaxation parameter, Aitken’s method and Quasi-Newton inverse least squares (QN-ILS) method) have been considered in the context of finite element method. We have employed the incompressible Navier–Stokes equations for a Newtonian fluid domain and the total Lagrangian formulation for a non-linear motion of solid domain. Linear-elastic (hyper-elastic) model has been employed for solid material with small (large) deformation. A pulsatile inlet-flow interacting with a 2D circular channel of linear-elastic material and a pressure wave propagation in a 3D flexible vessel have been simulated. Both linear-elastic and hyper-elastic (Mooney–Rivlin) models have been adopted for the 3D flexible vessel. From the present numerical experiments, we have found that QN-ILS outperforms the others leading to a robust convergence regardless of the density ratio for both linear-elastic and hyper-elastic models. On the other hand, the performances of the fixed-point method with a constant under-relaxation parameter and the Aitken’s method depend strongly on the density ratio, relaxation parameter selected for coupling iteration, and degree of deformation. Although the QN-ILS of this work is still slower than a monolithic method for serial computation, it has an advantage of easier parallelization due to the modularity of the partitioned FSI algorithm.