【摘要】：計(jì)算機(jī)模擬技術(shù)是一門涉及多種學(xué)科的新型科學(xué)技術(shù)，，并且已發(fā)展成為除理論研究與實(shí)驗(yàn)發(fā)現(xiàn)的第三大科學(xué)研究技術(shù)。分子動(dòng)力學(xué)模擬正是基于計(jì)算機(jī)模擬技術(shù)的快速發(fā)展而形成的，分子動(dòng)力學(xué)模擬可以為實(shí)驗(yàn)和理論研究提供大量可靠數(shù)據(jù)，彌補(bǔ)了實(shí)驗(yàn)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(jìn)科技接軌的研究技術(shù)。本文基于分子動(dòng)力學(xué)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(kuò)散性質(zhì)。通過(guò)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(jì)算了相應(yīng)的擴(kuò)散系數(shù)。本文中我們采用手扶椅型碳納米管，水分子勢(shì)能模型采用剛性的SPC勢(shì)能模型。通過(guò)模擬我們發(fā)現(xiàn)水分子在溫度為300K時(shí)，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(shí)，水分子沒(méi)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(shí)，水分子在(9,9)、(10,10)、(11,11)的碳納米管中都沒(méi)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(duì)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(duì)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(huì)更加隨機(jī)，即水分子的受限效應(yīng)會(huì)減弱，此時(shí)大部分的水分子會(huì)分布在碳納米管的管壁附近。在溫度相同時(shí)，隨著碳納米管管徑的增大，水分子的擴(kuò)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(kuò)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(xué)位授予單位】：中北大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2015
【分類號(hào)】：TB383.1;O613.71

【參考文獻(xiàn)】

相關(guān)期刊論文 前10條

1 樊康旗,賈建援;經(jīng)典分子動(dòng)力學(xué)模擬的主要技術(shù)[J];微納電子技術(shù);2005年03期

2 趙素;李金富;周堯和;;分子動(dòng)力學(xué)模擬及其在材料科學(xué)中的應(yīng)用[J];材料導(dǎo)報(bào);2007年04期

3 張振華,彭景翠,陳小華;碳納米管彈性模量的研究[J];稀有金屬材料與工程;2004年12期

4 陳展虹;碳納米管結(jié)構(gòu)概述[J];福建教育學(xué)院學(xué)報(bào);2003年10期

5 趙慧霞;馬云霞;楊曉峰;;分子動(dòng)力學(xué)模擬的計(jì)算及應(yīng)用[J];硅谷;2012年04期

6 李春艷;劉華;劉波濤;;分子動(dòng)力學(xué)模擬基本原理及研究進(jìn)展[J];廣州化工;2011年04期

7 周慶祥;肖軍平;汪衛(wèi)東;周建國(guó);;碳納米管應(yīng)用研究進(jìn)展[J];化工進(jìn)展;2006年07期

8 李卓謖;趙玉潔;賈曉娜;張麗榮;;分子動(dòng)力學(xué)計(jì)算機(jī)模擬技術(shù)進(jìn)展[J];機(jī)械管理開(kāi)發(fā);2008年02期

9 朱華;;碳納米管的制備方法研究進(jìn)展[J];江蘇陶瓷;2008年04期

10 蘇勛文;碳納米管技術(shù)發(fā)展概況[J];南京工業(yè)職業(yè)技術(shù)學(xué)院學(xué)報(bào);2005年02期

相關(guān)博士學(xué)位論文 前1條

1 王禹;水分子在碳納米管中的分子動(dòng)力學(xué)模擬[D];復(fù)旦大學(xué);2012年

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