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研究生： 張鳳寶
Chang, Feng-Pao
論文名稱： 分子動力學模擬奈米碳管對氫的吸附及釋放行為
Hydrogen Adsorption/ Desorption from Carbon Nanotube Using Molecular Dynamic Simulations
指導教授： 翁政義
Weng, Cheng-I
學位類別： 碩士
Master
系所名稱： 工學院 - 機械工程學系
Department of Mechanical Engineering
論文出版年： 2004
畢業學年度： 92
語文別： 中文
論文頁數： 109
中文關鍵詞： 分子動力學 、氫 、燃料電池 、奈米碳管
外文關鍵詞： Hydrogen, Fuel Cell, Carbon Nanotube, Molecular Dynamics
相關次數： 點閱：103  下載：2 
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    • 　　本文以分子動力學探討奈米碳管對氫氣的儲存與釋放，氫氣間的作用勢能採用Exponential-6 potential，而氫分子和碳原子之間的相互作用力以Lennard-Jones potential來描述，由於氫分子間以及氫粉子與碳原子間的作用力是屬於長程的凡德瓦爾力。

    　　影響儲存量及釋放量的參數有溫度、壓力、管徑、奈米碳管幾何陣列型式、VDW距離，當單層奈米碳管以排成方形陣列的型式，同時VDW 距離在9Å時，系統有最高的儲存及釋放量。

    　　We present a detailed investigation of the Hydrogen adsorption and desorption from Carbon Nanotube using Molecular Dynamics. Hydrogen has been modeled with the Exponential-6 potential. And the interaction between a hydrogen molecule with a carbom atoms is modeled by the Lennard-Jones potential. Because the long-distance van der Waals forces amoung hydrogen molecules and between the carbon atoms and the hydrogen molecules.

    　　The amount of hydrogen adsorption and desorption influence with temperature, pressure, radius of SWCNT, geometry of the arrays of SWCNTs, and VDW distance. When the SWCNTs form square array and VDW distance of 9Å give the highest gravimetric storage adsorption and desorption capacity.

    中文摘要 III Abstract IV 誌謝 V 目錄 VI 圖目錄 IX 表目錄 XIV 符號說明 XV 第一章 緒論 1 1-1 前言 1 1-2 研究動機與目的 3 1-3 文獻回顧 5 1-4 本文架構 7 第二章 奈米碳管及氫氣的介紹 9 2-1 奈米碳管的介紹 9 2-1-1 奈米碳管的發展及應用 9 2-1-2 奈米碳管結構 10 2-1-3 奈米碳管的unit cell 11 2-1-4常見的奈米碳管製作方法 12 2-2 氫氣 18 2-2-1氫氣的介紹 18 2-2-2目前氫氣的儲存方法 20 第三章 分子動力學理論 23 3-1 物理模型 23 3-2 勢能函數 23 3-2-1 H2-H2間的作用勢能函數 25 3-2-2 C-H2間的作用勢能函數 25 3-3 系統壓力的統計與控制 29 3-4 模擬流程圖 29 第四章 分子動力學數值模擬方法 31 4-1 模擬參數與無因次化 31 4-2 邊界條件 33 4-3 初始條件 35 4-3-1速度修正 35 4-3-2溫度修正 35 4-4運動方程式 37 4-4-1 Leap-Frog方法 38 4-4-2 Verlet方法 39 4-4-3 Gear五階預測修正法 40 4-5 截斷半徑法 45 第五章 模擬結果分析與討論 48 5-1 物理模型建立 48 5-1-1 決定奈米碳管的長度 48 5-1-2 決定模擬空間的陣列大小 48 5-1-3 奈米碳管儲氫的物理模型 49 5-2 模擬系統各物理量的統計 58 5-3 儲存量的計算 58 5-4 奈米碳管結構性對儲存及釋放量的影響 63 5-5 管壁間VDW距離對儲存及釋放量的影響 78 5-6 陣列型式對儲存及釋放量的影響 90 5-6-1 容積密度的比較 90 5-6-2 儲存量及釋放量的比較 90 5-6-3 容積密度、儲存量及釋放量的總比較 91 參考文獻 105 自述 109

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