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研究生: 黃煜智
論文名稱: 分子動力學模擬含離子的聚乙烯醇水溶液之行為
Molecular Dynamics simulate for Behavior of Poly(vinyl alcohol) solution with ion
指導教授: 張榮語
Rong-Yeu Chang
口試委員:
學位類別: 碩士
Master
系所名稱: 工學院 - 化學工程學系
Department of Chemical Engineering
論文出版年: 2008
畢業學年度: 96
語文別: 中文
論文頁數: 59
中文關鍵詞: 聚乙烯醇鈉離子
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  • Our researching used molecular dynamics in nano-meter to research the different of physical property of poly(vinyl alcohol) solution with ionic,by calculating some basic properties,for example,radial distribution function,end to end distance,gyraiton radius,number of hydrogen bond and diffusion coefficient,to find the behavior of poly(vinyl alcohol) in solution。From resulting,when we added in different quantity ion,the poly(vinyl alcohol) have shrinking behavior, we can get the same result from the number of hydrogen bonds。


    摘要....................................................(I) Abstract................................................(II) 謝誌 .................................................(III) 目錄...................................................(IV) 圖目錄.................................................(VI) 表目錄.................................................(IV) 第一章、緒論 1-1、研究背景.......................................(01) 1-2、電腦模擬優勢...................................(01) 1-3、分子動力學簡介.................................(03) 1-4、研究動機.......................................(04) 第二章、文獻回顧 2-1、水的文獻回顧...................................(05) 2-2、含離子的水文獻回顧.............................(08) 2-3、聚乙烯醇文獻回顧...............................(10) 2-3、聚乙烯醇溶液文獻回顧...........................(12) 第三章、分子動力學介紹 3-1、分子動力學基本理論.............................(15) 3-2、分子動力學基本假設.............................(16) 3-3、分子動力學基本架構.............................(16) 3-4、模擬系統的初始化...............................(18) 3-5、數值方法.......................................(20) 3-6、系統控制溫度...................................(22) 3-7、加速計算時間方法...............................(23) 第四章、模擬系統 4-1、系統參數.......................................(26) 4-2、系統驗證.......................................(34) 第五章、結果與討論 5-1、徑向分佈.......................................(41) 5-2、末端末端距離...................................(49) 5-3、迴旋半徑.......................................(51) 5-4、氫鍵...........................................(53) 5-5、擴散係數.......................................(55) 第六章、結論與未來展望 6-1、結論...........................................(56) 6-2、未來展望.......................................(56) 參考文獻...............................................(57)

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