Boron(iii) β-diketonate-based small molecules for functional non-fullerene polymer solar cells and organic resistive memory devices

A class of acceptor–donor–acceptor chromophoric small-molecule non-fullerene acceptors, 1–4, with difluoroboron(iii) β-diketonate (BF₂bdk) as the electron-accepting moiety has been developed. Through the variation of the central donor unit and the modification on the peripheral substituents of the terminal BF₂bdk acceptor unit, their photophysical and electrochemical properties have been systematically studied. Taking advantage of their low-lying lowest unoccupied molecular orbital energy levels (from −3.65 to −3.72 eV) and relatively high electron mobility (7.49 × 10⁻⁴ cm² V⁻¹ s⁻¹), these BF₂bdk-based compounds have been employed as non-fullerene acceptors in organic solar cells with maximum power conversion efficiencies of up to 4.31%. Moreover, bistable resistive memory characteristics with charge-trapping mechanisms have been demonstrated in these BF₂bdk-based compounds. This work not only demonstrates for the first time the use of a boron(iii) β-diketonate unit in constructing non-fullerene acceptors, but also provides more insights into designing organic materials with multi-functional properties.

Boron(iii) β-diketonates have been demonstrated to serve as multi-functional materials in NFA-based OPVs and organic resistive memories.     

贝叶斯优化卷积神经网络公共场所异常声识别*

针对公共场所异常声的感知和识别问题,提出一种基于贝叶斯优化卷积神经网络的识别方法。提取声信号的Gammatone倒谱系数、倍频程功率谱、短时能量和谱质心,组合成声信号的特征图。构建卷积神经网络作为分类器,利用递增的卷积核设置和池化操作处理不同尺度的特征。基于贝叶斯优化算法优化卷积神经网络的模型参数,对包括火苗噼啪声、婴儿啼哭声、烟花燃放声、玻璃破碎声和警报声的5种公共场所异常声进行识别。该方法的识别结果与基于不同的特征提取和分类器方案得到的识别结果进行比较,结果表明该方法的识别效果优于其他特征提取和分类器方案的识别效果。最后分析了该方法在不同信噪比噪声干扰下的识别结果,验证了该方法的有效性。     

基于特征正交分解的一类瞬态非线性热传导问题的新型快速分析方法

提出了一种基于特征正交分解(POD)和有限元法的瞬态非线性热传导问题的模型降阶快速分析方法, 建立了导热系数随温度变化的一类瞬态非线性热传导问题有限元格式的POD降阶模型. 在隐式时间推进方法的基础上有效结合单元预转换方法和多级线性化方法发展了一种加速求解瞬态非线性热传导降阶模型的新型计算方法,并通过二维和三维算例验证了该方法的准确性和高效性. 研究结果表明: (1)降阶模型解的均方根误差在经过初始时段轻微的脉动后稳定于0.01%以下, 而其计算效率比有限元全阶模型提高2$\sim $3个数量级, 并且自由度数量(DOFs)愈大提高的幅度也愈加显著; (2)新型算法解决了常规算法在计算非线性降阶模型时加速性能差的问题, 即使是在DOFs比较小的时候也能够明显提高计算效率; (3)常数边界条件下得到的POD模态可以用来建立相同求解域在各种复杂时变边界条件下的瞬态非线性热传导降阶模型, 并对其传热过程和温度场进行快速准确的分析与预测, 具有很好的工程应用价值.      

System-size effect on the friction at liquid-solid interfaces

The friction at the liquid-solid interfaces is widely involved in various phenomena ranging from nanometer to micrometer scales. By the molecular dynamic(MD)simulation, the friction properties of liquid-solid interfaces at the molecular level are calculated via the Green-Kubo relation. It is found that the system size will influence the value of the friction coefficient, especially for the solid surfaces with the larger polar charge. The value of the friction coefficient decreases with the increase in the system size and converges at large system sizes. The large polar charge will lead to a significant friction coefficient. However, the diffusion of water molecules on this surface is almost a constant, indicating that the diffusion coefficient seems to be independent of the system size and polar charge. This work provides insights for the selection of the system size in modeling the frictional properties of hydrophobic/hydrophilic surfaces.     

受限亚音速气流中倒置悬臂壁板静气弹稳定性的理论及实验研究

板壳结构在航空航天、高速列车、能量采集等诸多工程领域已经得到了广泛应用. 将悬臂壁板倒置于轴向气流中并在壁板周围流场中设置刚性壁面可有效地调控壁板的失稳速度, 是俘能器优化设计的重要措施之一. 但针对刚性壁面作用下亚音速气流中倒置悬臂壁板的失稳机制仍需要开展深入研究. 本文以受限亚音速气流中倒置的二维悬臂壁板为对象, 以理论分析及风洞实验为手段, 研究了单侧刚性壁面效应对倒置悬臂壁板静态失稳特性的影响规律. 在理论分析中, 首先应用镜像函数法来处理壁面约束条件, 基于算子理论研究获得了以Possio积分方程为表征的壁板气动力, 壁面效应实际表征为一包含移位Tricomi算子的复合算子; 然后将壁板失稳方程的求解问题转化为定区间上的函数逼近问题; 最后, 依据Wererstrass定理并利用最小二乘法求解该最优函数, 以获得系统的失稳临界参数. 在试验研究中依据压杆稳定原理设计了壁板静态失稳的测试方法并完成了风洞实验. 理论分析结果表明, 壁板会发生发散(静气动弹性)失稳, 临界动压随壁板与壁面间距的增加而增大并最终趋于稳定(无壁面情况); 通过理论与风洞实验结果的对比分析, 验证了本文气动力及理论分析的适用性及准确性. 针对倒置悬臂壁板结构的气动弹性失稳问题, 本文提出的方法不涉及系统方程的离散及特征值求解问题, 而是将其转化为了定区间上的函数逼近问题进行求解, 这为弹性结构静气动弹性失稳问题的研究提供了一个可行的新思路.      

Sulfono‐γ‐AApeptides as a New Class of Nonnatural Helical Foldamer

Foldamers offer an attractive opportunity for the design of novel molecules that mimic the structures and functions of proteins and enzymes including biocatalysis and biomolecular recognition. Herein we report a new class of nonnatural helical sulfono‐γ‐AApeptide foldamers of varying lengths. The crystal structure of the sulfono‐γ‐AApeptide monomer S6 illustrates the intrinsic folding propensity of sulfono‐γ‐AApeptides, which likely originates from the bulkiness of tertiary sulfonamide moiety. The two‐dimensional solution NMR spectroscopy data for the longest sequence S1 demonstrates a 10/16 right‐handed helical structure. Optical analysis using circular dichroism further supports well‐ defined helical conformation of sulfono‐γ‐AApeptides in solution containing as few as five building blocks. Future development of sulfono‐γ‐AApeptides may lead to new foldamers with discrete functions, enabling expanded application in chemical biology and biomedical sciences.     

Visible‐Light‐Induced Trifluoromethylation of Isonitrile‐Substituted Methylenecyclopropanes: Facile Access to 6‐(Trifluoromethyl)‐7,8‐Dihydrobenzo[k]phenanthridine Derivatives

A new visible‐light‐induced trifluoromethylation of isonitrile‐substituted methylenecyclopropanes is developed. A range of substituted 6‐(trifluoromethyl)‐7,8‐dihydrobenzo[k]phenanthridine derivatives are readily furnished by this newly developed tandem reaction with moderate to good yields. This reaction allows the direct formation of two six‐membered rings and three new C?C bonds, including the C?CF₃ bond, under visible light irradiation.     

Domino Radical Addition/Oxidation Sequence with Photocatalysis: One‐Pot Synthesis of Polysubstituted Furans from α‐Chloro‐Alkyl Ketones and Styrenes

A new domino reaction has been developed that allows the combination of styrenes and α‐alkyl ketone radicals to afford a wide array of polysubstituted furans in good to excellent yields under mild and simple reaction conditions. The key to success of this novel protocol is the use of photocatalyst fac‐Ir(ppy)₃ and oxidant K₂S₂O₈. Mechanistic studies by a radical scavenger and photoluminescence quenching suggest that a radical addition/oxidation pathway is operable.