本文選題：西銘8號 + 吸附�。� 參考：《太原理工大學(xué)》2015年碩士論文

【摘要】：隨著人類文明的發(fā)展煤炭、石油資源的枯竭,能源結(jié)構(gòu)已經(jīng)從煤石油向天然氣轉(zhuǎn)變。我國煤炭資源豐富,探明的煤層氣逐年增長。煤層氣將成為未來的主要能源。煤層氣的生成、儲集以及成藏條件與其它天然氣有明顯的差異。煤層氣主要以吸附態(tài)賦存于煤層中,所以研究煤與甲烷分子的相互關(guān)系,是合理開采煤層氣的基礎(chǔ)。煤大分子結(jié)構(gòu)具有復(fù)雜性和不均一性,煤大分子結(jié)構(gòu)的構(gòu)建對是研究煤與甲烷分子相互作用的基礎(chǔ)。本文利用13C-NMR、FTIR、XPS等物理化學(xué)方法,結(jié)合工業(yè)分析、元素分析,以西山礦區(qū)西銘8號煤(XM-8)為例,構(gòu)建能夠反映真實存在形式的煤大分子結(jié)構(gòu)。XM-8模型中,芳香結(jié)構(gòu)單元以菲、葸結(jié)構(gòu)為主,最大環(huán)數(shù)可達(dá)到五個;脂肪結(jié)構(gòu)主要以脂肪側(cè)鏈的形式存在；氧原子分別以醚鍵、羥基、和羰基形式存在；氮原子以吡咯和吡啶的形式存在；硫原子以噻吩形式存在。采用Materials Studio6.0(MS)中Forcite模塊對XM-8結(jié)構(gòu)模型進(jìn)行能量最小化模擬。結(jié)果表明,分子內(nèi)及分子間芳香層片之間的π-π相互作用,使其以近似平行的方式排列。在此基礎(chǔ)上,根據(jù)第一性原理的密度泛函理論,計算并研究了甲烷與XM-8大分子結(jié)構(gòu)的相互作用及最優(yōu)吸附位置,并與石墨模型進(jìn)行了比較。結(jié)果表明：甲烷分子在煤大分子芳香環(huán)結(jié)構(gòu)中2-Bond-UP位置為最優(yōu)吸附位置,吸附能為-38.37 kJ/mol甲烷分子在煤大分子雜原子環(huán)結(jié)構(gòu)中C-C鍵或X-C鍵中間為最優(yōu)吸附,并且優(yōu)先吸附在芳香環(huán)結(jié)構(gòu)上。徑向分布函數(shù)表明,煤大分子結(jié)構(gòu)對甲烷的吸附作用是由吸附位置與吸附方向共同決定的,并且甲烷的吸附位點與吸附方向的差異所引起的吸附能變化大于芳香結(jié)構(gòu)單元對其的影響。
[Abstract]:With the development of human civilization and the depletion of petroleum resources, the energy structure has changed from coal oil to natural gas. China is rich in coal resources and the proven coalbed methane is increasing year by year. Coalbed methane will be the main energy source in the future. The formation, reservoir and reservoir conditions of CBM are obviously different from those of other natural gas. Coal-bed methane mainly exists in coal bed by adsorption, so the study of the interrelation between coal and methane molecules is the basis of rational exploitation of coalbed methane. The structure of coal macromolecule is complex and heterogeneous. The construction of coal macromolecular structure is the basis of studying the interaction between coal and methane. In this paper, by means of physical and chemical methods such as 13C-NMR-FTIRX XPS, combined with industrial analysis and elemental analysis, taking Ximing No. 8 coal mine in Xishan mining area as an example, a model of coal macromolecular structure .XM-8, which can reflect the true existence of coal, is constructed. The aromatic structure unit is phenanthrene, and the aromatic structure unit is phenanthrene. The main structure is anthracene, the maximum number of rings is five, the fat structure is mainly in the form of adipose side chain, the oxygen atom exists in the form of ether bond, hydroxyl group and carbonyl group, the nitrogen atom exists in the form of pyrrole and pyridine, respectively. Sulfur atoms exist in the form of thiophene. The Forcite module in Materials Studio 6.0 is used to simulate the energy minimization of the XM-8 structure model. The results show that the 蟺-蟺 interaction between the intramolecular and intermolecular aromatic lamellae makes it arranged in an approximate parallel manner. Based on the first principle density functional theory, the interaction between methane and XM-8 macromolecular structure and the optimal adsorption site are calculated and studied. The results are compared with the graphite model. The results show that the 2-Bond-UP position of methane molecule in the aromatic ring structure of coal macromolecule is the optimal adsorption position, and the adsorption energy is -38.37 kJ/mol methane molecule adsorbed in the C-C bond or X-C bond between the C-C bond and X-C bond in the heteratomic ring structure of coal macromolecule. And preferentially adsorbed on the aromatic ring structure. The radial distribution function shows that the adsorption of methane by coal macromolecular structure is determined by the adsorption position and the adsorption direction. The adsorption energy change caused by the difference of adsorption site and direction of methane is larger than that of aromatic structure unit.
【學(xué)位授予單位】：太原理工大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2015
【分類號】：P618.1

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本文編號：1814067