Theoretical studies of photovoltaic properties of five new silol dithiophene based D2-A-D1-A-D2 donors

Organic solar cell of silol dithiophene based D₂-A-D₁-A-D₂/PC₇₁BM (D: donor part; A: acceptor part; 1 and 2 denote different units) possesses promising power conversion efficiency. Researchers have studied D₂-A-D₁-A-D₂ molecules carefully, including the effects of the different number of terminal thiophenes, the different central moiety (D₁), and the length of the alkyl chain. However, there are few investigations, especially theoretical studies, on the influences of different A (acceptor) units on the properties of D₂-A-D₁-A-D₂ molecule. In the present work, we have designed and modeled five new D₂-A-D₁-A-D₂ (D₂ = bithiophene and D₁ = silol dithiophene) donors by changing A units (A = diketopyrrolopyrrole, naphtho[1,2-c:5,6-c′]bis[1,2,5]thiadiazole, 5-fluoro-2,1,3-benzoselenadiazole, benzobisthiadiazole, and thiazolo[5,4-d]thiazole). We have applied density functional theory (DFT) and time-dependent DFT to predict their ground-state electronic structures and the UV–vis spectra, and the open circuit voltages (Vocs) of organic solar cells of D₂-A-D₁-A-D₂/PC₇₁BM. Based on the calculated results, we find that bithiophene thiazolo[5,4-d]thiazole siloldithiophene (BTTS) (D₂ = bithiophene, A = thiazolo[5,4-d]thiazole, D₁ = silol dithiophene) possesses the highest lowest unoccupied molecular orbital (−2.60 eV) and the lowest highest occupied molecular orbital (−5.33 eV) energies, and the strongest absorption in the visible region. Besides, the solar cell of BTTS/PC₇₁BM has the highest Voc of 1.02 V. These results indicate that it may be a promising donor. In contrast, bithiophene benzobisthiadiazole siloldithiophene (BBBS) (A = benzobisthiadiazole) has low absorption strength in the visible region, which indicates that it may not be a suitable donor material.     

Processing optimization: A way to improve the ionic conductivity and dielectric loss of electroactive polymers

Electro‐active polymers (EAPs) such as P(VDF‐TrFE‐CTFE) are greatly promising in the field of flexible sensors and actuators, but their low dielectric strength driven by ionic conductivity is a main concern for achieving high electrostrictive performance. It is well known that there is a quadratic dependence of the strain response and mechanical energy density on the applied electric field. This dependence highlights the importance of improving the electrical breakdown EAPs while reducing the dielectric losses. This article demonstrates that it is possible to dramatically increase the electrical breakdown and decrease the dielectric losses by controlling processing parameters of the polymer synthesis and fabrication procedure. As a result, an enhancement of around 70% is achieved in both the strain and blocking force. The effects on the dielectric losses of the polymer crystallinity, molecular weight, solvent purity, and crystallization temperature are also investigated. © 2018 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018 , 56, 1164–1173     

Toward a universal quantum QSPR operator

This article presents a discussion about the formalism, which might be associated to a general Quantum quantitative structure–properties relations operator, appearing in a Boltzmann‐like exponential form, which is based in turn on the definition of the concept of thermal voltage, applied to thermally scaled electronic density functions. Three practical numerical examples are presented, corresponding to the calculation of the polarization angle in assorted chiral molecules, the estimation of fish toxicity for perchlorobenzene within the set of chlorobenzenes and a typical quantum QSAR study on the popular Cramer steroid set.     

基于LIBS及时间分辨特征峰的激光除漆机理研究

激光除漆是一种高效、清洁的新型清洗技术,对激光除漆物理过程和机理的研究是该技术发展的关键。基于LIBS技术,测量得到油漆去除过程中等离子体的发光光谱,计算出油漆样品去除前后等离子体的电子密度和温度,研究了油漆中特征元素对应的光谱特征峰强度随时间的变化情况。结果表明,随着激光作用脉冲数量的增加,油漆去除深度逐渐增加,等离子体电子密度和温度在将漆去除干净的最后几个脉冲作用时呈下降趋势。油漆中Ti元素的所对应的特征峰信号持续时间为2个μs,油漆去除前后信号强度呈现跳跃减少,该现象可用于快速、准确、实时的判断油漆去除情况。     

Classification of recyclables using laser-induced breakdown spectroscopy for waste management

With the ever-increasing amount of generated waste governments around the world are looking for, and implementing, ways to minimize waste output and maximize waste recovery. The main difficulties are sorting waste items, identifying the different types of plastics, and the time taken to sort them manually. Bioplastics such as polylactic acid and Novatein thermoplastic protein can be incorporated into the recycling stream to minimize waste. Laser-induced breakdown spectroscopy spectra analyzed by k-nearest neighbor and soft independent modeling by class analogy were investigated as methods that can rapidly identify recyclables. Raw, peak normalized, and total intensity normalized spectra were used to identify which would improve classification. Laser-induced breakdown spectroscopy spectra were generated by single laser shots to different locations on nine samples, glass (brown, green, and clear), tin, aluminum, polylactic acid, Novatein, polyethylene terephthalate, and high-density polyethylene. To prove that the system has the potential to be used on a waste sorting stream an autofocus unit was developed to move the laser-induced breakdown spectroscopy beam into focus on the different sample geometries. Two classification methods were investigated, soft independent modeling by class analogy and the k-nearest neighbors algorithm. k-Nearest neighbors on raw spectra produced the best results. Discrimination between bioplastics and plastics were 100%. Glass samples could not be reliably distinguished from each other. Surface contamination produced three misclassifications from 450 spectra. Similar results were obtained when the spectral range was reduced from 182.26–908.07?nm to 313.20–495.12?nm.     

反相电极聚合物定向耦合电光开关的优化设计

为了消除单节电极定向耦合电光开关的工艺误差对器件性能的不良影响,应用耦合模理论、电光调制理论、保角变换及镜像法,优化设计了一种两节交替反相电极聚合物定向耦合电光开关.模拟结果表明,该器件具有良好的开关性能:在1 550 nm的工作波长下,器件耦合区的长度为4 753.5 μm,交叉态电压为1.22 V,直通态电压为2.65 V,插入损耗小于2.21 dB,串扰小于-30 dB.通过微调状态电压,可以很容易地消除工艺误差对器件性能产生的不良影响.本文方法的设计结果与光束传播法的仿真结果符合得很好.     

手机锂电池充放电过程的研究

利用COBRA3实验设备测试了锂电池待机充放电过程的电压、电流、锂电池电容量及充电量的变化情况。提出通过实时测量锂电池电压值,可精确换算出锂电池的剩余容量的方法。手机待机充电所需时间和关机充电所需时间基本一致。     

介质表面高功率微波击穿的数值模拟

研究了用于模拟高功率微波条件下介质表面击穿的静电PIC-MCC模型,并通过自行编写的数值模拟程序模拟了真空及不同气压条件下介质表面击穿过程中的次级电子倍增和气体电离等过程.模拟结果发现,在真空及低气压条件下,电子的主要来源是次级电子倍增,电子数量以两倍于入射场的频率振荡;在高气压情况下,电子的主要来源是气体电离. 关键词： 介质表面击穿 高功率微波 数值模拟 次级电子倍增     

低栅极电压控制下带有phenyltrimethoxysilane单分子自组装层的有机薄膜晶体管场效应特性研究

制作了底栅极顶接触有机薄膜晶体管器件,60 nm的pentacene被用作有源层,120 nm热生长的SiO₂作为栅极绝缘层.通过采用不同自组装修饰材料对器件的有源层与栅极绝缘层之间的界面进行修饰,如octadecyltrichlorosilane （OTS）,phenyltrimethoxysilane （PhTMS）,来比较界面修饰层对器件性能的影响.同时对带有PhTMS修饰层的OTFTs器件低栅极电压调制下的场效应行为及其载流子的传输机理进行研究.结果得到,当|V 关键词： 有机薄膜晶体管 自组装单分子层 场效应迁移率 低栅极调制电压     

磁绝缘传输线电压的初步测量

针对快脉冲直线变压器驱动源装置上的真空磁绝缘传输线（MITL)电压测量的需求,开展了微分型电容分压器和电感分压器的设计、标定和实验。通过不同的电压值、负载阻抗的装置实验中探头输出结果的分析和比较,讨论了测量方法的可行性和适用范围。实验结果表明：微分型电容分压器能够应用于完全磁绝缘状态下的MITL电压测量,但容易受阴极电子发射的影响导致探头输出波形发生畸变。电感分压器受分布电容和电感的影响导致输出信号存在寄生振荡,采用波形重建的方法初步获得了合理的测量结果。