云母表面潤濕性的分子動力學模擬
發(fā)布時間：2018-11-05 20:09
【摘要】：經(jīng)濟的飛速發(fā)展伴隨著不可再生化石燃料的大量使用,產(chǎn)生的二氧化碳被排放到大氣中,帶來了諸如全球溫室效應等環(huán)境問題,如何有效收集利用二氧化碳成為當今學術界的研究課題之一。將二氧化碳封存在化石能源開采后的廢礦井中是解決二氧化碳過量排放進大氣中的有效途徑,即對二氧化碳進行地質封存,因此探究影響二氧化碳地質封存的因素成為研究課題的重點。本論文根據(jù)前人的研究得出,巖石表面的潤濕性是影響二氧化碳地質封存的主要因素,因此進行巖石表面潤濕性的研究對二氧化碳的地質封存具有重要意義。本論文利用分子動力學模擬方法探究了二氧化碳環(huán)境下壓強對水在云母表面接觸角的影響,模擬結果表明當壓強為12-13.5兆帕范圍內時水／二氧化碳／云母體系中水在云母表面的接觸角隨壓強的增大而增大,而當壓強為11兆帕左右時接觸角出現(xiàn)峰值22度,說明水在云母表面的接觸角與壓強并不是線性的遞增關系,不能只是將壓強作為衡量接觸角大小的唯一標準。采用的水分子勢能模型是SPC/E、二氧化碳分子勢能模型是EPM2、氧氣為剛性雙原子模型、氬氣為單原子模型。流體采用CHARMM力場,而云母采用的是與CHARMM力場兼容的層狀硅酸鹽力場。本論文還探究了不同的氣體環(huán)境下水在云母表面接觸角的大小。為了驗證氣體對云母表面接觸角的影響,本論文構建了摩爾濃度都是3：1的氬氣／二氧化碳體系和氧氣／二氧化碳體系,并分別進行了分子動力學模擬,探究在各個混合氣體體系下水在云母表面的接觸角。模擬結果說明,在二氧化碳中分別加入氧氣和氬氣后,由于氣體各自不同的物理化學性質,氬氣會減小水在云母表面的接觸角,即增大了云母表面的潤濕性,卻并沒有得出與氧氣會增大水在云母表面的接觸角這一預測相符的結果,這可能是由于氧氣與二氧化碳之間的相互作用減小了水在云母表面的接觸角。
[Abstract]:The rapid development of the economy has been accompanied by the massive use of non-renewable fossil fuels, and the resulting carbon dioxide has been emitted into the atmosphere, causing environmental problems such as Greenhouse Effect around the world. How to effectively collect and utilize carbon dioxide has become one of the research topics in academic circles. Sequestration of carbon dioxide in waste coal mines after fossil energy extraction is an effective way to solve the problem of excessive carbon dioxide emissions into the atmosphere, that is, geological storage of carbon dioxide. Therefore, to explore the factors affecting geological storage of carbon dioxide has become the focus of research. According to the previous studies, the wettability of rock surface is the main factor affecting the geological storage of carbon dioxide, so the study of the wettability of rock surface is of great significance to the geological storage of carbon dioxide. In this paper, the effect of pressure on the contact angle of water on the surface of mica was investigated by molecular dynamics simulation. The simulation results show that the contact angle of water in water / carbon dioxide / mica system increases with the increase of pressure when the pressure is in the range of 12-13.5 MPA, but the contact angle reaches a peak value of 22 degrees when the pressure is about 11 MPA. It is shown that the contact angle of water on the surface of mica is not linearly increasing, and the pressure cannot be taken as the only criterion to measure the contact angle. The water molecular potential energy model is a SPC/E, carbon dioxide molecular potential energy model. It is a rigid diatomic model for EPM2, oxygen and a monoatomic model for argon. The fluid uses CHARMM force field, while mica uses layered silicate force field compatible with CHARMM force field. The contact angle of water in different gas environment on the surface of mica is also studied in this paper. In order to verify the effect of gas on the surface contact angle of mica, the argon / carbon dioxide and oxygen / carbon dioxide systems with 3:1 molar concentrations were constructed and simulated by molecular dynamics, respectively. Explore the contact angle on the surface of mica in each gas mixture system. The simulation results show that after the addition of oxygen and argon into carbon dioxide, argon will decrease the contact angle of water on the surface of mica, that is, increase the wettability of the surface of mica, because of the different physical and chemical properties of the gas. The results are not consistent with the prediction that oxygen will increase the contact angle of water on the surface of mica, which may be due to the interaction between oxygen and carbon dioxide reducing the contact angle of water on the surface of mica.
【學位授予單位】：大連理工大學
【學位級別】：碩士
【學位授予年份】：2016
【分類號】：TB306;O647
本文編號：2313286
[Abstract]:The rapid development of the economy has been accompanied by the massive use of non-renewable fossil fuels, and the resulting carbon dioxide has been emitted into the atmosphere, causing environmental problems such as Greenhouse Effect around the world. How to effectively collect and utilize carbon dioxide has become one of the research topics in academic circles. Sequestration of carbon dioxide in waste coal mines after fossil energy extraction is an effective way to solve the problem of excessive carbon dioxide emissions into the atmosphere, that is, geological storage of carbon dioxide. Therefore, to explore the factors affecting geological storage of carbon dioxide has become the focus of research. According to the previous studies, the wettability of rock surface is the main factor affecting the geological storage of carbon dioxide, so the study of the wettability of rock surface is of great significance to the geological storage of carbon dioxide. In this paper, the effect of pressure on the contact angle of water on the surface of mica was investigated by molecular dynamics simulation. The simulation results show that the contact angle of water in water / carbon dioxide / mica system increases with the increase of pressure when the pressure is in the range of 12-13.5 MPA, but the contact angle reaches a peak value of 22 degrees when the pressure is about 11 MPA. It is shown that the contact angle of water on the surface of mica is not linearly increasing, and the pressure cannot be taken as the only criterion to measure the contact angle. The water molecular potential energy model is a SPC/E, carbon dioxide molecular potential energy model. It is a rigid diatomic model for EPM2, oxygen and a monoatomic model for argon. The fluid uses CHARMM force field, while mica uses layered silicate force field compatible with CHARMM force field. The contact angle of water in different gas environment on the surface of mica is also studied in this paper. In order to verify the effect of gas on the surface contact angle of mica, the argon / carbon dioxide and oxygen / carbon dioxide systems with 3:1 molar concentrations were constructed and simulated by molecular dynamics, respectively. Explore the contact angle on the surface of mica in each gas mixture system. The simulation results show that after the addition of oxygen and argon into carbon dioxide, argon will decrease the contact angle of water on the surface of mica, that is, increase the wettability of the surface of mica, because of the different physical and chemical properties of the gas. The results are not consistent with the prediction that oxygen will increase the contact angle of water on the surface of mica, which may be due to the interaction between oxygen and carbon dioxide reducing the contact angle of water on the surface of mica.
【學位授予單位】：大連理工大學
【學位級別】：碩士
【學位授予年份】：2016
【分類號】：TB306;O647
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，本文編號：2313286
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