本文選題：金屬-有機骨架材料　切入點：天然氣　出處：《北京化工大學》2015年碩士論文

【摘要】：金屬-有機骨架材料(metal-organic framework, MOF)系一類較為新穎的納米多孔材料。與其他傳統(tǒng)材料相比,該類材料具有許多獨特的結構特性,使得其在氣體存儲、氣體分離、催化過程和醫(yī)學等領域,越來越受到人們的關注。另外,作為一類功能化的有機化合物,表面活性劑具有表面活性功能,因此當其溶于水溶液后,不僅可以顯著地降低水溶液的表面張力,并且能夠改進水溶液的增溶、分散和潤濕等能力,因此其被大量地應用于食品、紡織、醫(yī)藥、礦業(yè)等領域。與實驗研究手段相比,采用計算化學的方法,人們可以快速地對所研究物質的構效關系進行探究,進而從微觀／介觀尺度上揭示產(chǎn)生某種宏觀現(xiàn)象的機理,為將來的進一步研究提供重要的理論基礎。因此,本論文基于計算化學的方法,研究了一種新型MOF材料的天然氣脫硫性能以及表面活性劑分子在油水分離機理中所起到的作用。研究的內容主要包括：1、考察了具有良好物理化學穩(wěn)定性的MOF材料,UiO-66(Zr)-(COOH)2,對天然氣的吸附分離與凈化性能。研究結果顯示,通過與混合物分子模擬結果相對比,理想吸附溶液理論能夠用于描述H2S/CH4體系在該材料中的分離行為。同時發(fā)現(xiàn)該材料對混合物具有良好的分離能力,優(yōu)于現(xiàn)有的幾種典型MOF材料,使得其在天然氣脫硫工業(yè)領域展現(xiàn)出潛在的應用前景。2、研究MOF材料UiO-66(Zr)-(COOH)2作為純膜材料、以及作為添加劑與聚合物制成混合基質膜材料的天然氣脫硫性能。結果表明,基于UiO-66(Zr)-(COOH)2的膜材料對H2S/CH4體系均表現(xiàn)出良好的分離選擇性。3、探索了表面活性劑溶液中油分子從疏水的固體表面脫離的機理。結果表明,通過改變表面活性劑的類型、鏈長、頭基／尾基與油分子／水分子之間的相互作用力,發(fā)現(xiàn)在表面活性劑存在的情況下,油分子從疏水的固體表面的脫離存在三種機理,并且與實驗現(xiàn)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.
【學位授予單位】：北京化工大學
【學位級別】：碩士
【學位授予年份】：2015
【分類號】：O647.11;TB383.1

【共引文獻】

相關碩士學位論文 前3條

1 魏浩然;咪唑酯金屬—有機骨架材料的制備及成型研究[D];北京化工大學;2013年

2 宋志良;萃取精餾分離丁烷/丁烯工藝模擬與比較[D];煙臺大學;2014年

3 胡敬秀;密胺基微孔有機聚合物的合成及其氣體吸附性能研究[D];浙江師范大學;2014年

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本文編號：1692390