量子化学计算在煤的结构与反应性研究中的应用

概述了在煤的结构与反应性研究中常用的量子化学计算方法的特点和作用,总结了量子化学计算方法在煤的静态微观性质、裂解、液化和气化等研究中的应用.通过对现有相关工作的研究发现：量子化学计算方法作为一种研究手段已经能够满足煤结构与反应性研究的需要;合理地建立和选择能够反映被研究过程特点的煤结构模型是运用量子化学计算方法解决问题的关键;对煤反应性的研究仅从化学键的断裂入手,键的形成尚未涉及;煤的量子化学静态参量的研究尚待深化.     

量子化学计算方法在煤反应性研究中的应用

介绍了在煤反应性研究中常用的量子化学计算方法和计算原理。总结了量子化学计算方法在煤的两类重要的反应性研究中的应用，这两类反应性是煤裂解过程中化学键和热力学量的变化以及反应动力学，煤在二氧化碳和甲烷作用下表面结构的变化机理和变化动力学，通过对现有相关工作的研究探讨了量子化学计算在煤反应性研究中的特点和作用。发现为量子化学计算合理地建立和选择一个能够反映出被研究过程特点的初始模型。是量子化学计算方法在煤反应性研究中的需要解决的最关键问题。     

有机化学反应机理的量子化学研究方法

以量子化学计算软件Gaussian为例,系统介绍了有机化学反应机理的量子化学研究方法,并着重对研究流程中的结构优化、寻找过渡态、振动分析、IRC计算以及反应能级图绘制进行了详细阐释。     

Gaussian软件及在材料领域中研究进展

Gaussian软件收集了大量的量子化学计算方法,降低了量子化学计算的门槛,被广泛应用于科学研究领域。基于Gaussian软件特点,分析了其在分子内坐标的使用、发展方向,对在材料领域中的前景进行了展望。     

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。     

量子化学计算在高中有机化学可视化教学中的应用

量子化学计算是近年来发展较快的化学研究领域之一。本文以高中有机化学中化合物的立体结构和化学性质为例,运用量子化学计算辅助教学的方法,实现高中有机化学的可视化教学,探讨量子化学计算在高中有机化学教学中的应用。量子化学计算在高中有机化学教学中的使用有助于学生了解分子结构和理解化学性质,丰富课堂教学的形式,增强课堂教学的生动性,激发学生的学习兴趣。     

量子化学计算在结构化学课程教学中的应用研究

结构化学是一门理论性较强的基础课程。文章将量子化学计算的结果引入双原子分子结构、分子对称性、分子振动光谱等内容的教学过程中,对量子化学计算在结构化学课程教学过程中的应用进行了有意义的探讨。     

量子化学在水泥化学领域的研究进展

量子化学能解决许多用传统理论和方法所不能解决的材料科学问题,本文介绍了计算量子化学的基本理论及SCC-DV-Xα方法,综述了近三年来量子化学在水泥化学领域应用的研究进展.     

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和优越性，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。     

山核桃壳缓蚀液的提取及其性能研究

从山核桃壳中提取糠醛和单宁,检测其缓蚀性能,并进行量子化学计算。以冷轧钢为研究对象,用失重法研究了糠醛、单宁和单宁-乌洛托品复配液在盐酸溶液中的缓蚀性能,用DFT方法在B3LYP/6-311+G(d,p)水平对糠醛、单宁和乌洛托品分子进行了量子化学计算研究。结果表明:糠醛的缓蚀性能良好,单宁的缓蚀性能一般,但当单宁与乌洛托品复配后,发生了协同作用,极大提高了缓蚀率。     

A Theoretical Study on the Mechanism and Kinetic of the Reaction between Ozone and Benzene

Ozone has been widely used to degrade volatile organic compounds (VOCs) in combination with other methods such as ultraviolet light, adsorption, thermal and catalytic incineration. Despite its fundamental importance, the mechanism and kinetics of the reaction between ozone and VOCs are still lacking of detailed investigation. It is well known that quantum chemical calculation is a well-established method for investigating the chemical reactions. In this paper, quantum chemical calculation is employed to investigate the mechanism and kinetics of the reaction between ozone and VOCs exemplified by benzene. The microcosmic reaction process was depicted and discussed in detail based on geometry optimizations made using the UB3LYP/6-31G (d) method. According to the mechanism study, the kinetic parameters were also calculated by the classical transition state theory (TST). The calculated activation energy is 14.90 kcal/mol at the QCISD(t)/6-311g(d,p)//UB3LYP/6-31G(d) level of theory, while the obtained Arrhenius expression is that, k=1.05×10¹¹ exp(-61527/RT) (cm³·mole^?1·s^?1). Both the activation energy and the Arrhenius expression are in good agreement with the experimental results, which indicated that the mechanism and kinetic study of the reaction between benzene with ozone by employing quantum chemical calculation was reasonable and reliable.     

Mechanism analysis of solvent selectivity and energy-saving optimization in vapor recompression-assisted extractive distillation for separation of binary azeotrope

Octane and p-xylene are common components in crude gasoline, so their separation process is very important in petroleum industry. The azeotrope and near azeotrope are often separated by extractive distillation in industry, which can realize the recovery and utilization of resources. In this work, the vapor–liquid equilibrium experiment was used to obtain the vapor–liquid equilibrium properties of the difficult separation system, and on this basis, the solvent extraction mechanism was studied. The mechanism of solvent separation plays a guiding role in selecting suitable solvents for industrial separation. The interaction energy, bond length and charge density distribution of p-xylene with solvent are calculated by quantum chemistry method. The quantum chemistry calculation results and experiment results showed that N-formylmorpholine is the best solvent among the alternative solvents in the work. This work provides an effective and complete solvent screening process from phase equilibrium experiments to quantum chemical calculation. An extractive distillation simulation process with N-formylmorpholine as solvent is designed to separate octane and p-xylene. In addition, the feasibility and effectiveness of the intensified vapor recompression assisted extraction distillation are also discussed. In the extractive distillation process, the vapor recompression-assisted extraction distillation process is globally optimal. Compared with basic process, the total annual cost can be reduced by 43.2%. This study provides theoretical guidance for extractive distillation separation technology and solvent selection.     

棱烷的研究进展

基于棱烷的发展历程,详细叙述了三棱烷、立方烷、五棱烷和六棱烷及其衍生物等笼状结构化合物的合成路线及特点,介绍了基团贡献法和量子化学方法在棱烷理论计算中的应用,并对其研究进展和应用前景进行了评述。     

量子点荧光纳米材料的化学合成及其在潜手印显现中的应用

随着纳米科技的发展,将量子点荧光纳米材料作为一种新型显现试剂并应用于潜手印显现技术已引起了研究者的浓厚兴趣。合成出高质量、高荧光性能的量子点是拓展其在手印显现方面广泛应用的前提条件。本文针对量子点荧光纳米材料的化学法合成及其在潜手印显现领域中的应用进展进行了较为详尽的归纳和总结。     

气液相平衡计算与教学

气液平衡计算是化学过程中的一项十分重要的计算。但目前的教学中并没得到相应的强调与详细的阐述。本文讨论了低中高压下的气液平衡计算的特点与之间的关系,通过程序设计对双组分系统进行了计算,并将计算结果进行了对比,采用PR方程设计的适于高压下气液平衡计算的方法与程序用于中低压下的计算也得到了较好的一致性。本研究结果可使气液相平衡内容的教学更为丰富与系统。     

密度泛函理论研究总姜黄素的结构和性质

采用量子化学软件Gaussian03在B3LYP/6-31+G(d)水平下使用密度泛函理论方法优化3种姜黄素的分子结构并计算频率。根据前沿分子轨道理论及原子净电荷等量化参数,分析了化合物的结构与活性关系。     

Synthesis,Properties and Bioimaging Applications of Silver-Based Quantum Dots

Ag-based quantum dots (QDs) are semiconductor nanomaterials with exclusive electrooptical properties ideally adaptable for various biotechnological, chemical, and medical applications. Silver-based semiconductor nanocrystals have developed rapidly over the past decades. They have become a promising luminescent functional material for in vivo and in vitro fluorescent studies due to their ability to emit at the near-infrared (NIR) wavelength. In this review, we discuss the basic features of Ag-based QDs, the current status of classic (chemical) and novel methods (“green” synthesis) used to produce these QDs. Additionally, the advantages of using such organisms as bacteria, actinomycetes, fungi, algae, and plants for silver-based QDs biosynthesis have been discussed. The application of silver-based QDs as fluorophores for bioimaging application due to their fluorescence intensity, high quantum yield, fluorescent stability, and resistance to photobleaching has also been reviewed.