Theoretical investigation of solvent effects on the selective hydrogenation of furfural over Pt(111)

It was well known that solvent effect plays a very important role in the catalytic reaction. There are many theoretical studies on the solvent effect in homogeneous catalysis while there are few theoretical studies on the solvent effect in the heterogeneous catalytic reaction and there has been no work to investigate the solvent effect on furfural transformation in heterogeneous catalysis. In the present work, both the density functional calculations and the microkinetic analysis were performed to study the selective hydrogenation of furfural over Pt(111) in the presence of methanol as well as toluene and compared with that in the gas condition. The present results indicated that the methanol can enhance the adsorption strength of furfural and other oxygen-containing reaction species due to its relatively strong polarity properties and this can be a main reason for solvent-induced high activity and selectivity. Another reason is that reaction paths study showed that the presence of methanol solvent makes the dehydrogenation of furfural less thermochemical due to the fact that furfural is more stabilized than that of dehydrogenation species, and methanol also has an inhibition effect on the dehydrogenation of furfural in the kinetic aspect, and further energetic span theory proves highest activity and selectivity for hydrogenation in methanol solvent of vapor, methanol and toluene. Moreover, microkinetic model simulation demonstrated that the activity and selectivity of hydrogenation in methanol is both higher than that in vapor and toluene. The much higher activity in methanol is due to the stabilized adsorbed reactants in the surface, which leads to a higher surface coverage of furfural. It might be proposed based on the present work that a solvent with relatively strong polarity may be favorable for the high selective hydrogenation of furfural.     

Performance improvement of conventional and inverted polymer solar cells with hydrophobic fluoropolymer as nonvolatile processing additive

The morphology of the photoactive layer critically affects the performance of the bulk heterojunction polymer solar cells (PSCs). To control the morphology, we introduced a hydrophobic fluoropolymer polyvinylidene fluoride (PVDF) as nonvolatile additive into the P3HT:PCBM active layer. The effect of PVDF on the surface and the bulk morphology were investigated by atomic force microscope and transmission electron microscopy, respectively. Through the repulsive interactions between the hydrophilic PCBM and the hydrophobic PVDF, much more uniform phase separation with good P3HT crystallinity is formed within the active layer, resulting enhanced light harvesting and improved photovoltaic performance in conventional devices. The PCE of the conventional device can improve from 2.40% to 3.07% with PVDF additive. The PVDF distribution within the active layer was investigated by secondary ion mass spectroscopy, confirming a bottom distribution of PVDF. Therefore, inverted device structure was designed, and the PCE can improve from 2.81% to 3.45% with PVDF additive. Our findings suggest that PVDF is a promising nonvolatile processing additive for high performance polymer solar cells.     

Using d-limonene as the non-aromatic and non-chlorinated solvent for the fabrications of high performance polymer light-emitting diodes and field-effect transistors

Aiming to environment protection, green solvents are crucial for commercialization of solution-processed optoelectronic devices. In this work, d-limonene, a natural product, was introduced as the non-aromatic and non-chlorinated solvent for processing of polymer light-emitting diodes (PLEDs) and organic field effect transistors (OFETs). It was found that d-limonene could be a good solvent for a blue-emitting polyfluorene-based random copolymer for PLEDs and an alternating copolymer FBT-Th₄(1,4) with high hole mobility (μ_h) for OFETs. In comparisons to routine solvent-casted films of the two conjugated polymers, the resulting d-limonene-deposited films could show comparable film qualities, based on UV–vis absorption spectra and observations by atomic force microscopy (AFM). With d-limonene as the processing solvent, efficient blue PLEDs with CIE coordinates of (0.16, 0.16), maximum external quantum efficiency of 3.57%, and luminous efficiency of 3.66 cd/A, and OFETs with outstanding μ_h of 1.06 cm² (V s)⁻¹ were demonstrated. Our results suggest that d-limonene would be a promising non-aromatic and non-chlorinated solvent for solution processing of conjugated polymers and molecules for optoelectronic device applications.     

数据结构课程教学改革探讨

数据结构是计算机专业的核心课程,对计算机学科起到承前启后的作用,而数据结构的抽象性,使学生掌握其课程内容感到困难,为了激发学生的学习兴趣,更好地掌握课程的理论知识,提高算法的设计能力和分析能力,本文针对数据结构课程教学现状和对存在的问题,就教学内容、教学方法和手段提出几点改革。     

时间模上二阶三-点边值问题的三个正解

运用Legget—Williams锥上的不动点定理,讨论时间模上的二阶非线性方程三一点边值问题至少有三个正解的存在性．     

基于注意力机制的深度学习推荐算法

针对目前基于评论文本的推荐算法存在文本特征和隐含信息提取能力不足的问题, 提出一种基于注意力机制的深度学习推荐算法. 通过分别构建用户和项目的评论文本表示, 利用双向门控循环单元提取文本的上下文依赖关系以获得文本特征表示, 引入注意力机制, 更准确的获取用户兴趣偏好和项目属性特征. 将生成的用户和项目评论数据的两组隐含特征分别输入全连接层处理, 再合并到同一个向量空间进行评分预测, 得到推荐结果. 在Yelp和Amazon两个公开数据集中进行实验, 结果表明所提出的算法与其他算法相比, 具有更好的推荐性能.     

基于动态WSN的抗合谋Sybil攻击检测方法

针对传统攻击检测方法检测稳定性低以及检测精准度差的问题,提出一种基于动态无线传感网的抗合谋Sybil攻击检测方法。根据动态无线传感网络组成结构得出对应检测原理,同时计算获取出攻击检测目标函数;在空间约束条件基础上引入无线网络攻击检测法,分类处理Sybil攻击,获取出网络被攻击节点位置;根据角度-衰减度检测法计算得出网络攻击两点基本原则,通过锚节点定位攻击节点,完成抗合谋Sybil攻击检测。仿真结果表明,所提方法能够有效解决传统方法带来的问题,且在计算过程中具有较高实用性以及广泛适用性。     

模糊微分方程的渐近稳定性

考虑了模糊微分方程u′＝f（ t,u）,利用李雅普诺夫函数的方法得到了方程平凡解渐近稳定的一个充分条件。     

融合内外特征的性别分类

针对以往仅用人脸特征或头发特征来进行性别分类的片面性,提出了将两类特征相融合的性别分类方法.用对光照、尺度变化具有很强鲁棒性的Gabor小波变换提取人脸内部特征并用PCA方法降维.利用最小代价原理,将动态搜索技术用于图像空间取得头发区域,定义了头发长度、头发表面积两种外部特征,并提出了相应的特征提取方法.采用模糊神经网络对三种特征进行非线性融合.在 Essex 人脸库中进行了性别分类实验,取得了97.1%的准确率.