【摘要】：計算機模擬技術(shù)是一門涉及多種學科的新型科學技術(shù)，，并且已發(fā)展成為除理論研究與實驗發(fā)現(xiàn)的第三大科學研究技術(shù)。分子動力學模擬正是基于計算機模擬技術(shù)的快速發(fā)展而形成的，分子動力學模擬可以為實驗和理論研究提供大量可靠數(shù)據(jù)，彌補了實驗和理論的不足之處，使廣大科研工作者擁有了能夠與世界先進科技接軌的研究技術(shù)。本文基于分子動力學模擬技術(shù)和碳納米管特性，主要研究了在溫度150K、300K、450K下水分子在不同碳納米管中的的結(jié)構(gòu)和擴散性質(zhì)。通過改變碳納米管的管徑和溫度，模擬了水分子在不同溫度和不同管徑下在碳納米管中的結(jié)構(gòu)，并計算了相應(yīng)的擴散系數(shù)。本文中我們采用手扶椅型碳納米管，水分子勢能模型采用剛性的SPC勢能模型。通過模擬我們發(fā)現(xiàn)水分子在溫度為300K時，在(8,8)的碳納米管中形成了規(guī)則的四邊形結(jié)構(gòu)，在溫度為150K時，水分子沒有規(guī)則的結(jié)構(gòu)并且排列的有序度都降低；而在溫度為150K和300K時，水分子在(9,9)、(10,10)、(11,11)的碳納米管中都沒有規(guī)則的結(jié)構(gòu)，并且隨著溫度的升高水分子排列的有序程度有所降低。徑向分布函數(shù)所對應(yīng)的峰值隨著碳納米管管徑的增大而逐漸增大，但徑向分布函數(shù)所對應(yīng)的波峰的峰位幾乎不變，因此隨著碳納米管管徑增大，水分子位置的分布會更加隨機，即水分子的受限效應(yīng)會減弱，此時大部分的水分子會分布在碳納米管的管壁附近。在溫度相同時，隨著碳納米管管徑的增大，水分子的擴散系數(shù)逐漸增大；在同一管徑中，隨著溫度的升高，水分子的擴散系數(shù)也逐漸增大。
[Abstract]:Computer simulation technology is a new science and technology involving many disciplines and has developed into the third largest scientific research technology in addition to theoretical research and experimental discovery. Molecular dynamics simulation is based on the rapid development of computer simulation technology. Molecular dynamics simulation can provide a large number of reliable data for experimental and theoretical research, and make up for the shortcomings of experiment and theory. So that the majority of scientific research workers have been able to connect with the world's advanced science and technology research technology. Based on the molecular dynamics simulation technique and the characteristics of carbon nanotubes (CNTs), the structure and diffusion properties of water molecules in different carbon nanotubes (CNTs) at 150K ~ 300K ~ 450K have been studied in this paper. By changing the diameter and temperature of carbon nanotubes, the structure of water molecules in carbon nanotubes at different temperatures and diameters was simulated, and the corresponding diffusion coefficients were calculated. In this paper, we adopt the armchair type carbon nanotubes and the water molecular potential energy model using the rigid SPC potential energy model. Through simulation we found that water molecules formed regular quadrilateral structure in (8 ~ 8) carbon nanotubes at the temperature of 300K, and at the temperature of 150K, the water molecules had no regular structure and the order degree of the arrangement decreased. At temperatures of 150K and 300K, there is no regular structure of water molecules in carbon nanotubes (9 9), (1010), (1111), and the order degree of water molecules decreases with the increase of temperature. The peak value of radial distribution function increases gradually with the increase of diameter of carbon nanotubes, but the peak position of wave peak corresponding to radial distribution function is almost unchanged, so the distribution of water molecular position is more random with the increase of diameter of carbon nanotubes. In other words, the limiting effect of water molecules will be weakened, and most of the water molecules will be distributed near the wall of carbon nanotubes. At the same temperature, the diffusion coefficient of water molecules increases with the increase of the diameter of carbon nanotubes, and the diffusion coefficient of water molecules increases with the increase of temperature in the same tube diameter.
【學位授予單位】：中北大學
【學位級別】：碩士
【學位授予年份】：2015
【分類號】：TB383.1;O613.71

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