不同功能单体制备水杨酸分子印迹聚合物的分子模拟研究

采用分子模拟技术,研究水杨酸分子制备印迹聚合物过程中,水杨酸(SA)与不同功能单体之间的结合能.作者等先计算水杨酸与常用功能单体之间的结合能,再选出适合制备水杨酸分子印迹聚合物的功能单体.其次详细讨论丙烯酰胺(AM)和甲基丙烯酸(MAA)与SA的结合能以及聚合物与水杨酸分子之问的结合能.发现,(1)制备分子印迹聚合物过程中,水杨酸的作用功能基团是-COOH,AM、MAA的作用功能基团分别是-NH2、-COOH.(2)SA与AM形成的复合物结合能大于与MAA形成复合物的结合能.由此,推断以AM为功能单体的水杨酸分子印迹聚合物,比以MAA为功能单体的水杨酸分子印迹聚合物的吸附量大,与实验结果一致.     

化工事故案例库的建立与查询

随着化工技术的迅猛发展和化工工艺的复杂化,大量化工事故的发生给人们带来了巨大损失,为避免类似事故重演,作者在收集大量国内外发生的化工事故案例基础上,用c#语言编写,利用SQL Server数据库技术将案例分类储存,建立化工事故案例库,为相关的化工企业提供查询与借鉴,培养操作人员的安全意识,帮助提高整个石化行业的安全生产水平.     

电生成Fenton试剂降解活性墨绿B的研究

用活性炭纤维复合铁丝制成电极,在阴阳两极的协同作用下,电生成Fenton试剂处理活性墨绿B模拟废水.研究不同温度时电解过程中活性墨绿B浓度的变化情况,做一级反应线性拟合,初步探索反应机理.证明电催化降解活性墨绿B的过程符合一级反应;反应速率常数随着温度的升高而增大,线性拟合后可以得到阿仑尼乌斯公式,计算出反应活化能为Ea=22.3 kJ·mol-1.比较废水处理的不同方法,发现阴阳两极协同作用的电Fenton法效果最好,色度去除率可以达到90%以上;紫外可见光谱研究发现,活性墨绿B的生色基团受到破坏,有小分子生成;可以确定处理废水是电解-吸附-气浮-絮凝的协同作用.     

计算机曲线拟合求解析氢反应的动力学参数

应用电化学稳态极化方法,研究1M NaOH电解液中镍硫合金电极表面析氢反应电催化活性与沉积层中含硫量之间的关系.根据析氢反应机理,用理论电化学极化方程拟合实验稳态极化曲线,得到不同含硫量的镍硫合金电极表面氢原子吸附和脱附反应的速率常数、反应对称系数等动力学参数.     

基于线性预测的自适应递归最小二乘盲源分离

为了分离具有时序结构的信号,将线性预测均方误差作为代价函数.使分离出信号的可预测性最大,这样就可以分离出源信号.这种最小均方误差型算法,其在线形式采用瞬时预测误差代替预测误差的期望值.导致收敛速度较慢.为了提高这类算法的收敛速度,本文将线性预测误差的加权平均作为代价函数,提出了递归最小二乘型线性预测盲源分离算法.计算机仿真和实际语音分离试验均表明:提出的算法与最小均方误差型线性预测盲源分离算法相比具有更快的收敛速度,且增加的计算量不大.     

一种三维刚架—桁架静力分析有限元程序

介绍了三维刚架计算原理以及作者所编制的一种应用于ＰＣ微机的有限元程序．本程序用＂ＦＯＲＴＲＡＮ＂语言编写,采用半动态一维存储．引入了单元整体形函数矩阵,简化了单元非结点载荷与结点载荷的转换过程．可用于计算三维及二维刚架或桁架在多种载荷条件下的位移及杆端内力并可绘出结构的有限元模型、支承、受载及变形状况．通过一系列算例验证了程序的正确性．     

Characteristics of Fe/AlPO4-5 catalyst prepared with organic solution

The Fe/AlPO₄-5 catalysts are prepared by impregnation with aqueous and organic solution (acetic acid, alcohol and acetone) of iron(III) nitrite respectively. The characterization of catalyst by means of XPS, Mössbauer spectroscopy, TPR and CO hydrogenation is reported. The catalyst prepared with the aqueous solution has no activity for CO hydrogenation because the Fe(III) in the catalyst cannot be reduced to -Fe. However, the catalysts prepared with organic solution possess obvious hydrogenation activity, in which -Fe is present in the initial reduced catalyst besides Fe³⁺ and Fe²⁺. The results may be explained by the interaction degrees between the metal and the support induced by the different impregnation solvents.     

Localization effects in transition-metal doped Bi2Sr2CaCu2O8+y high-temperature superconductors

Doping Bi₂Sr₂Ca₁Cu₂O_8+y with Co causes a superconductor-insulator transition. We study correlations between changes in the electrical resistivity _ab(T) and the electronic bandstructure using identical single crystalline samples. For undoped samples the resistivity is linear in temperature and has a vanishing residual resistivity. In angle resolved photoemission these samples show dispersing band-like states. Co-doping decreases T_c and causes and increase in the residual resistivity. Above a threshold Co-concentration the resistivity is metallic (d_ab/dT>0) at room temperature, turns insulating below a characteristic temperature T_min and becomes superconducting at even lower temperature. These changes in the resistivity correlate with the disappearance of the dispersing band-like states in angle resolved photoemission. We show that Anderson localization caused by the impurity potential of the doped Co-atoms provides a consistent explanation of all experimental features. The coexistance of insulating (d_ab/dT <0) normal state behavior and superconductivity indicates that the superconducting ground state is formed out of spatially almost localized carriers.     

Solution-Mediated Hybrid FAPbI3 Perovskite Quantum Dots for Over 15% Efficient Solar Cell

Organic–inorganic formamidinium lead triiodide (FAPbI₃) hybrid perovskite quantum dot (QD) is of great interest to photovoltaic (PV) community due to its narrow band gap, higher ambient stability, and long carrier lifetime. However, the surface ligand management of FAPbI₃ QD is still a key hurdle that impedes the design of high-efficiency solar cells. Herein, this study first develops a solution-mediated ligand exchange (SMLE) for preparing FAPbI₃ QD film with enhanced electronic coupling. By dissolving optimal methylammonium iodide (MAI) into antisolvent to treat the FAPbI₃ QD solution, the SMLE can not only effectively replace the long-chain ligands, but also passivate the A- and X-site vacancies. By combining experimental and theoretical results, this study demonstrates that the SMLE engineered FAPbI₃ QD exhibits lower defect density, which is beneficial for fabricating high-quality QD arrays with desired morphology and carrier transport. Consequently, the SMLE FAPbI₃ QD based solar cell outputs a champion efficiency of 15.10% together with improved long-term ambient storage stability, which is currently the highest reported value for hybrid perovskite QD solar cells. These results would provide new design principle of hybrid perovskite QDs toward high-performance optoelectronic application.