金属—有机骨架材料的天然气脱硫性能及表面活性剂中油水分离机理的模拟研究

发布时间：2018-03-31 20:51

本文选题：金属-有机骨架材料　切入点：天然气　出处：《北京化工大学》2015年硕士论文

【摘要】：金属-有机骨架材料(metal-organic framework, MOF)系一类较为新颖的纳米多孔材料。与其他传统材料相比,该类材料具有许多独特的结构特性,使得其在气体存储、气体分离、催化过程和医学等领域,越来越受到人们的关注。另外,作为一类功能化的有机化合物,表面活性剂具有表面活性功能,因此当其溶于水溶液后,不仅可以显著地降低水溶液的表面张力,并且能够改进水溶液的增溶、分散和润湿等能力,因此其被大量地应用于食品、纺织、医药、矿业等领域。与实验研究手段相比,采用计算化学的方法,人们可以快速地对所研究物质的构效关系进行探究,进而从微观／介观尺度上揭示产生某种宏观现象的机理,为将来的进一步研究提供重要的理论基础。因此,本论文基于计算化学的方法,研究了一种新型MOF材料的天然气脱硫性能以及表面活性剂分子在油水分离机理中所起到的作用。研究的内容主要包括：1、考察了具有良好物理化学稳定性的MOF材料,UiO-66(Zr)-(COOH)2,对天然气的吸附分离与净化性能。研究结果显示,通过与混合物分子模拟结果相对比,理想吸附溶液理论能够用于描述H2S/CH4体系在该材料中的分离行为。同时发现该材料对混合物具有良好的分离能力,优于现有的几种典型MOF材料,使得其在天然气脱硫工业领域展现出潜在的应用前景。2、研究MOF材料UiO-66(Zr)-(COOH)2作为纯膜材料、以及作为添加剂与聚合物制成混合基质膜材料的天然气脱硫性能。结果表明,基于UiO-66(Zr)-(COOH)2的膜材料对H2S/CH4体系均表现出良好的分离选择性。3、探索了表面活性剂溶液中油分子从疏水的固体表面脱离的机理。结果表明,通过改变表面活性剂的类型、链长、头基／尾基与油分子／水分子之间的相互作用力,发现在表面活性剂存在的情况下,油分子从疏水的固体表面的脱离存在三种机理,并且与实验现象非常吻合。
[Abstract]:Metal-organic framework materials (MOFs) are novel nano-porous materials. Compared with other traditional materials, these materials have many unique structural properties, which make them store and separate gases in gas. In addition, as a kind of functionalized organic compounds, surfactants have the function of surface activity, so when they dissolve in aqueous solution, It can not only significantly reduce the surface tension of aqueous solution, but also improve the solubilization, dispersion and wettability of aqueous solution, so it is widely used in the fields of food, textile, medicine, mining and so on. By using computational chemistry, one can quickly explore the structure-activity relationships of the substances studied, and then reveal the mechanism of some macroscopic phenomena on a microscopic / mesoscopic scale. This paper provides an important theoretical basis for further research. Therefore, this paper is based on computational chemistry. The natural gas desulfurization performance of a new MOF material and the role of surfactant molecules in oil-water separation mechanism have been studied. The main contents of the study include: 1. The MOF materials with good physical and chemical stability have been investigated. The adsorption, separation and purification of natural gas by UiO-66 Zircon-OOH2. The results show that the adsorption, separation and purification of natural gas can be obtained. Compared with the results of molecular simulation of the mixture, the ideal adsorption solution theory can be used to describe the separation behavior of the H2S/CH4 system in the material, and it is also found that the material has good separation ability for the mixture. Compared with several typical MOF materials, it has shown a potential application prospect in the field of natural gas desulfurization industry. The MOF material UiO-66(Zr)-(COOH)2 is studied as a pure membrane material. As well as the desulfurization performance of natural gas prepared by mixing matrix membrane with polymer as additive, the results show that, The membrane materials based on UiO-66(Zr)-(COOH)2 showed good separation selectivity for H2S/CH4 system. The mechanism of separation of oil molecules from hydrophobic solid surfaces in surfactant solution was explored. The results showed that the chain length was changed by changing the type of surfactants. The interaction between the head / tail group and the oil / water molecule shows that in the presence of surfactant, there are three mechanisms for the dissociation of the oil molecule from the hydrophobic solid surface, which is in good agreement with the experimental phenomenon.
【学位授予单位】：北京化工大学
【学位级别】：硕士
【学位授予年份】：2015
【分类号】：O647.11;TB383.1

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