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研究生: 葉宗銘
Tsung-Ming Yeh
論文名稱: 應用分子動力學模擬聚丙烯在奈米塗佈技術之研究
An Investigation of Polypropylene in Nanocoating Process Using Molecular Dynamics
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: 2006
畢業學年度: 94
語文別: 中文
論文頁數: 103
中文關鍵詞: 分子動力學模擬奈米薄膜浸沾式塗佈聚丙烯高分子
外文關鍵詞: Molecular Dynamics, Nano-film, Dip-coating, polypropylene, polymer
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  • 奈米級的薄膜應用甚廣,從傳統的膠帶或塗料產業到熱門的半導體面版產業,新興的生化醫藥產業等,眾多材料跟產品可以應用發展,因此奈米薄膜具有極大的市場與價值,引起了工業與學界的熱烈研究。而製造薄膜的技術甚多,塗佈是常見的加工技術之一。本研究應用分子動力學(Molecular Dynamics)模擬聚丙烯(Polypropylene)在奈米尺度下的行為,且應用在浸沾式塗佈工程(Dip Coating)上;詳細敘述如下。
    首先,利用分子動力學模擬聚丙烯,觀察單條分子鏈從高溫降溫至低溫的型態變化,並擴大系統至數條分子鏈,求得玻璃轉化溫度,接著改變分子量,獲得分子量對應轉化溫度的圖形,比對後發現與文獻上結果符合,表示本研究模擬的高分子符合現實情形,因此可以應用在模擬加工系統階段。
    接著,利用分子動力學模擬奈米尺度下浸沾式塗佈系統,觀察加工過程中的現象,且以分子觀點探討各性質的變化,並且加以解釋產生的物理現象,如吸附、滑動、蠕變等行為。接著,改變系統溫度,發覺橡膠態下溫度越高,抽起的高分子也越多,但適合抽起速度也越快。抽起速度越快,帶起高分子越多,但滑動現象較明顯,高分子吸附在基板程度較差。最後,改變基板金屬與高分子的作用力參數,發覺金屬與跟高分子吸引力越大,則高分子呈現系統平均壓力也越小。


    The application of Nano-film techonology is very popular today. Many kinds of materials and products from trantional to contemporary industry could be developed prosperously, such as adhesive tape, coating, LCD , and semi-couductor. It does imply that the Nano-film technology definitely not only has been having huge market and value, but also evoking massive concern of the scientists from academic field and industries as well. In this study, the reaearcher simulated polypropylene by molecular dynamics in Dip-coating process. The detail will be described as follows.
    First of all, the researcher based on molecular dynamics to simulate polypropylene chain during the process of dropping temperature in order to observe the chang of polymer conformation under different temperature. Then, the reaearcher could get the glass-transition temperature, and the results exactly matched with the consequences of the literature.
    Second, the researcher simulated polypropylene in Dip-coating process in nano scale by MD to observe the possible phenomena in the process and note the variation of the molecular properties. Furthermore, the researcher will interprete the physic phenomenon took place in the process, like absorbtion, slip and creep. Finally the researcher tried to chang the temperature and the velocity of board, and then found that the higher temperature, the more polymer would be dragged out. Meanwhile, the higher drag-out velocity, the more polymers would be dragged out, however, the slip pheonamena would be more serious.

    目錄 中文摘要 I Abstract II 目錄 III 圖目錄 VI 表目錄 XIII 符號說明 XIV 第一章、緒論 1 1.1研究背景 1 1.2研究動機 5 1.3研究目的 5 1.4微流體之引論 6 1.4.1微流體與巨觀之差異 6 1.4.2微流體之應用 8 1.5分子動力學引論 11 1.6浸沾式塗佈技術簡介 18 第二章、文獻回顧 20 2.1浸沾式塗佈文獻回顧 20 2.1.1浸沾式塗佈理論發展文獻 20 2.2.2浸沾式塗佈技術流場觀察文獻 25 2.2分子動力學文獻回顧 29 2.3分子動力學模擬聚丙烯文獻 39 第三章、研究方法 41 3.1分子動力學基本理論 41 3.1.1分子動力學基本假設 41 3.1.2分子動力學基本架構 42 3.1.3程式與計算流程 44 第四章、模擬系統與數值方法 46 4.1單條聚丙烯分子在降溫過程的模擬系統 46 4.1.1聚丙烯基本性質 46 4.1.2勢能參數表 48 4.1.3塊狀模擬系統介紹 49 4.1.4含支鏈的分子勢能計算 49 4.2聚丙烯玻璃轉化溫度模擬系統 54 4.2.1塊狀系統介紹 54 4.2.2塊狀系統方法說明 55 4.3浸沾式塗佈系統介紹 56 4.3.1塗佈系統幾何形狀介紹 56 4.3.2塗佈系統模擬方法說明 57 4.3.3塗佈系統勢能函式 58 第五章、結果與討論 59 5.1聚丙烯在降溫過程中構型 59 5.2聚丙烯的玻璃轉化溫度 65 5.2.1玻璃轉化溫度概述 65 5.2.2玻璃轉化溫度的計算結果 66 5.3浸沾式塗佈系統之研究 71 5.3.1塗佈系統的模擬過程 71 5.3.2各種溫度下不同加工速度的模擬過程 84 5.3.3改變金屬與高分子作用力參數 91 第六章、結論與展望 96 參考文獻 99 Appendix A 減縮單位轉換 103

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