Hydroxyls nests in defective silicalites and strained structures derived upon dehydroxylation: vibrational properties and theoretical modelling

Defective silicalite, an efficient and selective catalyst in the gas phase Beckmann rearrangement reaction, has been characterised by infrared spectroscopy and by molecular modelling techniques. We report a detailed IR study on the effect of outgassing treatments at increasing temperature on silanols bands and on framework modes. The effect of a temperature decrease up to 100 K (during the IR measurement) on the H-bonding interactions has also been investigated. The interaction of silanols with mesitylene, a probe molecule which cannot penetrate the channels, has been studied in order to distinguish between internal and external OH groups. Molecular mechanics and ab initio methods have also been used to model the structure and the vibrational features of a properly designed nest in order to support the assignments of the IR spectrum.     

现代量子化学在染料工业中的应用--量子化学对染料应用的研究以及相关软件的介绍

本文通过对现代量子化学发展的简介,探讨了将其应用于染料工业的可能性与优越性,并具体分析了它对染料的染色和褪色机理研究的指导作用。指出量子化学必将成为染料工作者强有力的应用工具。文章对目前常用的量子化学计算软件进行了初步介绍。     

Entanglement Loss in Fast-Flowing Entangled Polymer: Numerical Simulation of The Short-Chain Behavior and Interpretation of Phenomenology

Although some of the important consequences of flow-induced entanglement loss in entangled polymer rheology have recently been recognized, this specific molecular mechanism has rarely been investigated quantitatively based on experiments or molecular theories. For the first time, the amount of entanglement loss of a short entangled linear polymer (i.e., seven entanglements per chain at equilibrium) during fast-flow deformation is directly tracked in the stochastic simulation of an existing reptation model. The primary finding is that significant entanglement loss is observed in both fast elongation and fast shearing, and, contrary to some earlier conjectures, is particularly pronounced in elongational flow when polymer chain stretching formally commences. Furthermore, according to the current simulation in which three different CCR (Convective Constraint Release) schemes are considered, entanglement loss appears to have very prominent effects on the elongational rheology of an entangled linear polymer – an observation that had rarely been recognized or considered before. On the other hand, the currently explored features of flow-induced entanglement loss are tentatively linked to a wide variety of peculiar empirical properties of temporarily entangled polymer liquids. In particular, we are thus able to provide a consistent molecular explanation of the fairly well-known phenomenological effects of polydispersity and long-chain branching leading to a pronounced strain-hardening phenomenon, in view of two newly proposed effects of heterogeneous relaxations in preventing, directly or indirectly, fast entanglement loss during flows.     

硅基纳米b-SiC量子点列阵的制备

报道了用两步自组装法制备硅基纳米碳化硅量子点列阵. 先将两种硅烷偶联剂均匀有序地偶联到洁净的单晶硅片上，其中一种偶联剂能打破C60上的碳碳双键而使C60通过偶联剂均匀有序地分布在硅片的表面上. 然后用夹心法或覆盖法将样品在900℃的氮气氛中退火20 min，使C60分解成活性碳，与周围的硅原子结合生成碳化硅，碳化硅分子的自组装形成了碳化硅纳米晶粒(量子点)，C60在硅表面的有序排列导致了纳米碳化硅量子点列阵形成.     

振动剪切作用下聚合物熔体的非仿射网络结构模型——振动参数对聚合物熔体黏性的影响

利用非仿射网络结构本构模型分析了正弦脉动流场中振动参数对聚合物熔体黏性的影响作用，并从缠结密度的概念上来解释其影响规律。     

基于中红外QCL的痕量CO气体传感器

为了减少CO爆炸给国民经济造成的巨大损伤,提出了一种能够快速地监测环境空气中痕量CO的气体传感器。由于CO分子基频吸收谱带的吸收线强要比泛频带和组合频带的吸收线强高出2～3个数量级,选择激射中心波长为4.65μm中红外量子级联激光器（QCL）作为光源,同时再配合长光程Herriott气室提高了CO体积分数检测下限。同时,该传感器采用单光源双探测器差分光学结构,消除了电调制光源所带来的不稳定性。实验表明：该传感器CO体积分数检测下限为2×10-6,并且操作人员可以通过替换在不同波长下运行的中红外QCL来测量其它气体。     

基于虚拟仪器技术的地下水探测系统研究

为了整合磁共振测深(MRS)地下水探测系统的测量与反演功能,结合LabVIEW软件在测量与信号处理方面的优势,利用虚拟仪器技术开发了地下水探测系统的上位机系统软件,实现了对探测系统整个操作流程的管理。根据已知探测地区的拉莫尔频率产生激发信号,送至发射/接收线圈,利用快速关断技术实现了发射与接收的快速切换。将采集的弛豫衰减信号送至反演解释算法模块,采用改进的量子遗传算法与截断奇异值分解(TSVD)的联合方法,反演解释了地下含水层的水文地质参数。野外试验表明,该探测系统的工作稳定性好,验证了反演结果的准确性。     

量子隐形传态原理及其MATLAB仿真

由于没有操纵量子比特的条件,MATLAB成为通信工程人员和在校学生学习量子通信基本原理的良好工具。文章给出了量子隐形传态的概念,分析了量子隐形传态原理。编写了量子隐形传态的仿真程序。给出了量子交换机仿真程序的核心部分代码。     

FOF-18结构与性能的量子化学研究

用B3LYP法,在6-31G基组水平上优化了FOF-18的几何构型,得其稳定的几何构型;在振动分析的基础上求得体系的振动频率、IR谱;采用Monte-Carlo方法预估了密度;设计等键等电子反应计算了生成焓;运用Kamlet公式预测爆速、爆压和爆热;将计算性能与CL-20的性能作比较。结果表明,FOF-18整个分子呈N字形,且存在7个强吸收峰,密度2.06g/cm3、生成焓501.03kJ/mol、爆速9411.82m/s、爆压42440.76MPa、爆热6637.46kJ/kg,该化合物的性能与CL-20接近。     

实数编码量子共生演算法及其在云任务调度中的应用

针对共生演算法收敛慢和易陷入局部最优的问题,结合量子遗传算法理论,提出一种实数编码的量子共生演算法(real-coded quantum symbiotic organisms search,RQSOS)。首先依据三角模糊数提出差异度概念,并依此构造一个以自变量向量的分量和一对概率幅为等位基因的三倍染色体,使一条染色体携带更多信息并增强解的多样性;然后提出一种基于阿基米德螺旋线的探索学习模式,加强对解空间的探索精度;最后使用共生演算法更新差异度值并依据差异度值对种群进行学习和变异操作,促使整个种群快速向最优方向进化且减小了陷入局部最优的概率。利用数值优化问题和云任务调度问题对算法进行验证,仿真结果表明,RQSOS算法在收敛速度和寻优能力上均有明显提升,是一种可行有效的算法。