HNBP和PYX两种耐热含能材料结晶形貌的理论研究

本文应用分子动力学模拟方法(MD),采用附着能模型预测了2,2′,4,4′,6,6′-六硝基二联苯(HNBP)和2,6-二苦胺基-3,5-二硝基吡啶(PYX)两种耐热含能材料的真空形貌,计算了二甲基亚砜(DMSO)溶剂作用下两种耐热含能材料的晶面层与溶剂层的相互作用能,修正了附着能,预测了DMSO溶剂作用于HNBP和PYX的晶体形貌.计算结果表明, HNBP晶体真空形貌的主要晶面为(0 0 1)、(0 1 0)、(0 1-1)、(1-1 0)和(1 0 0), PYX晶体真空形貌的主要晶面为(0 1 1)、(1 0 1)、(1 1 0)和(0 2 0). DMSO溶剂与两种耐热含能材料各个晶面都呈吸引作用. DMSO溶剂作用后所预测的HNBP晶体形貌为扁平长方体,纵横比为2.397. DMSO溶剂作用后所预测的PYX晶体形貌为棱柱状,纵横比为1.838.     

一元溶剂体系β-HMX球形化结晶形貌的分子动力学模拟

奥克托金(β-HMX)晶体形貌在很大程度上影响其安定性能、流散性和能量输出,其中溶剂对晶习的影响起着很关键的作用,因此研究溶剂对β-HMX结晶形貌影响的微观机理具有很重要的意义.运用分子动力学方法计算了五种溶剂作用下β-HMX五个重要的晶面层与溶剂层的相互作用能,对附着能进行了修正,预测了不同溶剂作用下β-HMX的晶体形貌.结果表明,β-HMX重要晶面与五种溶剂都呈吸引作用,五种溶剂都会对晶面的附着能产生很大影响,抑制晶面的生长速率,除N-甲基吡咯烷酮(NMP)外,其余四种溶剂作用下(020)面的相对生长速率都是最快的,在晶体的最终形貌中消失.二甲基亚砜(DMSO)溶剂作用下的晶体形貌相对比较好, N,N-二甲基甲酰胺(DMF)、环己酮(CH)和NMP溶剂作用下的晶体形貌次之,γ-丁内酯(GBL)溶剂作用下的晶体形貌球形度最差.     

喷墨打印量子点薄膜的形貌控制

基于微流体理论,对采用聚合物量子点墨水打印薄膜的干燥过程进行了研究,并通过优化溶剂配比、聚合物含量及干燥温度克服"咖啡环"现象,改善薄膜形貌.研究结果表明:墨水中添加高沸点溶剂有助于延缓外向流动;调节聚合物含量可改变墨水的物理性质,有利于在诱发内向流动的同时阻碍外向流动,二者均可明显改善"咖啡环"形貌,另外聚合物的流平作用可提高薄膜的平整度;调节干燥温度可优化液滴与基板的接触线钉扎,从而进一步改善"咖啡环"形貌.最终,在量子点浓度为12mg/mL,墨水中氯苯/环己基苯体积比为8∶2,聚丙烯酸酯质量百分比为11wt%,干燥温度为25℃时制备了直径约为169μm,高度约为65nm的均匀量子点薄膜及量子点点阵,为QLED器件的制备及Micro-LED面板的全彩化提供了技术支持.     

注入Ar+的蓝宝石晶体退火前后光致发光谱的分析

对注入Ar 后不同晶面取向的蓝宝石晶体在不同退火条件下的光致发光谱进行了分析.分析结果表明:三种晶面取向的蓝宝石样品经Ar 注入后,其光致发光谱中均出现了新的位于506 nm处的发光峰;真空和空气气氛下的退火均对样品在506 nm处的发光有增强作用,不同晶面取向的样品发光增强程度不同,且发光增强至最大时的退火温度也不同,空气气氛下的退火使样品发光增强程度更为显著.由此可以看出,退火气氛、退火温度和晶面取向均对样品发光峰强度有影响.     

电沉积铁层晶体结构变化的第一性原理计算

研究了以氯化亚铁为主盐的电镀铁工艺,通过扫描电子显微镜微观形貌分析,铁镀层具有均匀致密结构,铁晶体具有较小的尺寸。通过X射线衍射测试发现,铝基底对铁镀层具有明显的诱导作用,然而随着沉积时间的增加,铁镀层逐渐趋向于Fe（211）晶面择优取向。采用第一性原理计算了不同晶面的表面能,铁晶体不同晶面的表面能依次为Fe（211）＜ Fe（110）＜Fe（200）,这很好地解释了Fe（211）晶面择优取向使体系的整体能量降低,有益于铁镀层的稳定性。     

苯与铂化学吸附作用及其溶剂效应的量子化学研究

采用Gaussian98程序密度泛函方法全优化计算了考虑水溶剂效应下苯与铂化学吸附作用的位能曲线,得到的位能曲线呈单调下降,苯与铂的吸附是自发过程.计算得到无水和有水溶剂作用时的吸附作用能分别为-149.6535和-202.1635kJ/mol;有水溶剂作用时吸附作用能被降低,展示出明显的水溶剂效应.计算还发现,铂可在苯环上发生吸附转移,在无水和有水溶剂效应下,铂转移的活化能分别为61.2537和70.8356kJ/mol.     

锥形二维光子晶体太阳电池数值模拟

采用时域有限差分方法,模拟研究在本征吸收层引入锥形二维光子晶体(2D PC)后,其结构参数变化对单结微晶硅电池各膜层吸收的影响规律.研究表明,2D PC的纵横比(高度与周期之比)对电池本征吸收具有决定性影响.周期小于1μm时,本征吸收随着纵横比的增大先上升后下降,纵横比为1时达到最大值;周期大于1μm时,本征吸收达到最大值的纵横比小于1,且周期越大,实现本征吸收最大化的纵横比越小.当周期为0.5μm,纵横比为1时,锥形2D PC电池的本征吸收达到峰值,短路电流密度为27.8 mA/cm2;与平面结构相比,短路电流密度提升5.8 mA/cm~2,相对增加27%.该研究突破了以往认为绒面陷光效果主要取决于绒面形貌横向特征尺寸的观点,对实验获取最佳的周期或随机绒面陷光结构具有指导意义.     

晶面偏角对利用Voigt函数法计算硅单晶本征晶格应变的影响

研究并制备了不同晶面偏角的Si(111)单晶,经过研磨和抛光使表面粗糙度低至3.4?达到超光滑水平,消除了表面和亚表面损伤层以及其所产生的应力变化.利用高精度X射线衍射仪分别测定了在不同晶面偏角条件下衍射曲线的半高全宽和积分宽度.应用Voigt函数法分析计算了微观应变,通过理论计算和实验对比可知,Si(111)单晶在晶面偏角达到0.749o时,偏角本身所带来的衍射峰半高全宽变化使计算出的应变值误差大于5%.研究结果为其他晶体类似研究提供了重要参考.     

低能Kr+离子束诱导蓝宝石晶体实验研究

使用微波回旋共振离子源制备蓝宝石(A向)自组织纳米结构,研究不同入射角度下Kr+离子束刻蚀蓝宝石表面形成的自组织纳米结构及其形成过程.采用等离子体与离子束刻蚀设备在不同入射角度下对蓝宝石样品表面进行刻蚀并通过Taylor Surf CCI2000非接触式表面测量仪和原子力显微镜分别对刻蚀后的蓝宝石样品的刻蚀速率及表面形貌进行分析.研究表明:当离子束能量为400eV,加速电压为200V,离子束流密度为310μA/cm2时,小角度入射下,蓝宝石样品表面出现纵向尺度较小的有序点状纳米结构;随着入射角度的增加,样品表面形成条纹状纳米结构,30°时形成短程有序且纵横比为0.87的条纹状结构;入射角度继续增加,纵向高度减小直至纳米结构消失;当角度达到60°附近,蓝宝石表面又出现条纹状结构,70°时形成了短程有序且纵横比为1.07的条纹状结构.自组织纳米结构的形成先以"岛状"形式出现,随后岛上生长出条纹状纳米结构,随着刻蚀时间的增加,岛状条纹结构纵向尺度增大且有序性增强,纳米结构的横向周期不变.     

LiNbO_3晶体中缺陷的X射线形貌研究

用X射线透射扫描形貌方法观察了直拉法生长LiNbO~3晶体中各种类型点阵缺陷,诸如铁电畴壁、生长层、位错、亚晶界和胞状组织等;用不同衍射矢量对[001]和[210]方向生长的晶体的形貌消象规律,结合X射线铁电异常散射效应和光学显微观察,讨论了晶体中180°铁电畴和生长层的衬度及其分布,并研究了LiNbO~3晶体中180°畴壁形成及其相互关系。     

Beiträge zur Fluoreszenz und Energieübertragung in reinen Lösungsmitteln und flüssigen Mischsystemen organischer Szintillatoren

The intensity and the decay time of pure solvents and mixtures of two different solvents with and without fluorescent molecules have been investigated by way of excitation with electron beams and ultraviolet light. In the solutions Anthracene/Benzene and o-o-Diphenol/Benzene the characteristic transfer constanta=1/τ _t ·c has been determined in two different ways. The investigation of the intensity and the decay time of a solution with two solvents in dependence of the ratio of the components at constant concentration of the fluorescent molecules leads to the conclusion, that the energy transfer from solvent to solute via other solvent molecules is insignificant.     

Polymer-mediated and ultrasound-assisted crystallization of ropivacaine: Crystal growth and morphology modulation

The objective of this research was to modify the crystal shape and size of poorly water-soluble drug ropivacaine, and to reveal the effects of polymeric additive and ultrasound on crystal nucleation and growth. Ropivacaine often grow as needle-like crystals extended along the a-axis and the shape was hardly controllable by altering solvent types and operating conditions for the crystallization process. We found that ropivacaine crystallized as block-like crystals when polyvinylpyrrolidone (PVP) was used. The control over crystal morphology by the additive was related to crystallization temperature, solute concentration, additive concentration, and molecular weight. SEM and AFM analyses were performed providing insights into crystal growth pattern and cavities on the surface induced by the polymeric additive. In ultrasound-assisted crystallization, the impacts of ultrasonic time, ultrasonic power, and additive concentration were investigated. The particles precipitated at extended ultrasonic time exhibited plate-like crystals with shorter aspect ratio. Combined use of polymeric additive and ultrasound led to rice-shaped crystals, which the average particle size was further decreased. The induction time measurement and single crystal growth experiments were carried out. The results suggested that PVP worked as strong nucleation and growth inhibitor. Molecular dynamics simulation was performed to explore the action mechanism of the polymer. The interaction energies between PVP and crystal faces were calculated, and mobility of the additive with different chain length in crystal-solution system was evaluated by mean square displacement. Based on the study, a possible mechanism for the morphological evolution of ropivacaine crystals assisted by PVP and ultrasound was proposed.     

钙钛矿薄膜的微结构和光电特性优化

分别以纯二甲基甲酰胺、纯二甲基亚砜以及二者不同比例的混合物作为前驱体溶剂,制备钙钛矿薄膜样品.将薄膜样品分为两组,分别将其置于氮气氛围中进行热退火和二甲基亚砜蒸汽氛围中进行溶剂退火,并对薄膜样品的微观结构和光电特性进行系统研究分析.结果表明,与热退火相比,经溶剂退火后样品的平均晶粒尺寸和均匀性显著提升,从而减小了薄膜中晶粒边界或界面的体积分数.采用混合前驱体溶剂和后续溶剂退火增加了薄膜的厚度和可见光的利用率,有效改善了薄膜形貌,优化了结晶质量.同时薄膜光致发光强度的增加,表明薄膜缺陷态密度降低.采用优化后的钙钛矿薄膜作为吸收层制备太阳电池,其光电转换效率达到15.7%.     

Shape‐Tunable Selective Synthesis of Bismuth Fluoride Nanostructures for Versatile Applications

A facile approach for shape‐tunable synthesis of bismuth fluoride nanoparticles is reported. The approach is based on the homogeneous precipitation of precursor materials in mixed solvents (H₂O and ethylene glycol) and only ethylene glycol. The influencing factors on the morphology of the particles, i.e., solvent ratio, F/Bi ratio, and ethylenediaminetetraacetic acid, are studied in detail, and are schematically illustrated. The morphology, crystallinity, structure, and optical properties of the prepared samples are characterized by using a field‐emission scanning electron microscope, transmission electron microscope, X‐ray diffractometer, Fourier transform infrared spectrometer, and spectrofluorometer, respectively. The hollow sphere‐shaped nanoparticle doped with Eu³⁺ ions exhibit reddish orange emission under ultraviolet illumination due to the symmetric environment around the dopant ions. Subsequently, the effect of dopant concentration on the optical properties is also evaluated. The temperature‐dependent photoluminescence emission spectra reveal good thermal stability. The obtained results provide an efficient strategy for synthesizing the shape‐tunable nanoparticles with excellent optical properties.     

Effect of solvents on the performance and morphology of polymer photovoltaic devices

In the polymer photovoltaic devices (PVDs), the performance of devices was strongly influenced by region-regularity, number average molecular weight and casting solvents of polymers. In this work, we fabricated p–n bulk-hetero-junction PVDs based on poly(3-hexylthiophene) (P3HT) and [6,6]-phenyl-C₆₀-butyric acid methyl ester (PCBM) using various solvents such as chloroform (CF), chlorobenzene (CB), dichlorobenzene (DCB), and mixed solvent (CF/CB, CF/DCB). Thin film of active layer with P3HT/PCBM was prepared by spin coating and thermal annealing at 150 °C with fixed thickness about 110 nm by adjusting solution concentration. The crystalline morphology and layered phase for the active layer were studied by atomic force microscopy and X-ray diffraction, respectively. We investigated the performance of solar cells according to different morphology and crystallinity of active layer by various solvent and mixed solvent.     

油溶性Ag纳米微粒的制备及表征

以双十八烷氧基二硫代磷酸吡啶盐为修饰剂 ,以单宁酸为还原剂 ,在水醇混合溶剂中合成了表面修饰的Ag纳米微粒 ,采用X射线粉末衍射仪、透射电子显微镜、傅立叶变换红外光谱仪、热分析仪等对其进行了结构表征 ,在四球摩擦试验机上测试了其抗磨性能 .结果表明 ,表面修饰的Ag纳米微粒粒径分布均匀 ,平均粒径约为15nm ,无团聚现象 ,可溶于液体石蜡等有机溶剂 ,作为润滑油添加剂 ,具有良好的抗磨作用 ,可显著提高基础油的承载力 .     

溶剂对溶胶-凝胶法制备的掺铝氧化锌透明导电薄膜性质的影响

采用溶胶-凝胶法在玻璃基底上制备得到了高透光率,高导电性的掺铝氧化锌薄膜。研究了溶剂对薄膜晶体结构,薄膜厚度,表面形貌,光学性质和电学性质的影响,结果表明:在相同的制备条件下,薄膜的厚度随溶剂沸点的升高而降低;低沸点溶剂制备的薄膜由c轴择优取向的六角纤锌矿结构的晶体构成,且比较致密;所有薄膜可见光区的透光率在85%以上;乙二醇独甲醚为溶剂制备的薄膜电阻率最低,为3.0×1-0 4Ωm。     

Structural and optical properties of ZnO and Al-doped ZnO microrods obtained by spray pyrolysis method using different solvents

ZnO and Al-doped ZnO microrods were obtained by spray pyrolysis method using different solvents such as methanol and propanol. The effect of the type of solvent in the starting solution on the structural, morphological and optical properties of the samples was investigated. X-ray diffraction patterns showed that the undoped and Al-doped ZnO microrods exhibited hexagonal crystal structure with a preferred orientation along (0 0 2) direction. Surface morphology of the samples obtained by scanning electron microscopy revealed that undoped and Al-doped ZnO microrods grew as quasi-aligned hexagonal shaped microrods with diameters varying between 0.7 and 1.3 μm irrespective of solvents used. Optical studies indicated that microrods had a low transmittance (≅30%) and the band gap increased from 3.24 to 3.26 eV upon Al doping. Photoluminescence measurements indicated the existence of two emission bands in the spectra: one sharp ultraviolet luminescence at ∼383 nm and one broad visible emission ranging from 420 to 580 nm.