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研究生： 戴啟夫
Dai, Chi-Fu
論文名稱： 以分子動力學模擬奈米噴流技術
Molecular Dynamics Simulation of Nanojet Process
指導教授： 張榮語
Chang, Rong-Yeu
口試委員:
學位類別： 博士
Doctor
系所名稱： 工學院 - 化學工程學系
Department of Chemical Engineering
論文出版年： 2010
畢業學年度： 98
語文別： 中文
論文頁數： 144
中文關鍵詞： 噴墨技術 、分子動力學模擬 、奈米噴流
外文關鍵詞： Inkjet Technology, Mlecular Dnamics Simulation, Nanojet
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    • 微奈米元件隨著奈米製造技術而蓬勃發展。然而，開發過程中
    將遭遇到實驗和傳統連續力學方法不可分析或預測的問題。本研究
    推廣流變學分析技術之應用範圍至奈米等級，選擇分子動力學模擬
    作為基本理論架構，以奈米噴墨加工系統作為載具進行奈米製程的
    探討。初步，對高分子材料的黏彈及流變材料性質做驗證，包含:
    模擬高分子模擬玻璃轉化現象，分析奈米高分子剪切系統的流變性
    質及黏彈特性。並應用平行化技術以加速程式運算的效率。之後將
    研究方法推廣至奈米噴流系統，並討論不同推擠速度、推擠週期及
    表面作用力對噴流過程的影響。本研究將對奈米尺度的加工提供進
    一步的了解。未來可以藉此深入了解奈米流場下流動的特性，以期
    將對分子動力學理論分析模擬的經驗擴展到其他奈米流變學行為，
    掌握奈米精密加工製程關鍵技術。

    Recently, with the progress of nanomachining, nanosized devices have been developed. In addition to nano-scale experimental investigation, molecular dynamic simulation is a powerful tool to study nano-scale processes under different operating conditions. Although continuum mechanics is well accepted in describing the dynamics of
    process at the macro-scale, continuum modelling is not applicable when nano-scale or molecular-level physics becomes dominant. This study develops a simulation method to study the jet process at nano-scale. The elementary works of this study are as following. First, we analyze the
    conformational dynamics and entanglement phenomenon of polymer chains during glass transition. Second, the rheology of polymer thin film under various shear conditions is simulated. Furthermore, the application
    of parallel algorithm is included in this simulation method. Based on the development of the simulation method in nano-scale, we will analyze the process of nanojet with various compressing velocities, pushing periods and solid-liquid wettability surfaces. Results that illustrate various
    features are presented to aid in the comprehension of the nanojet processes.

    中文摘要........I Abstract .......II 目錄........... IV 圖目錄..........VI 表目錄...........X 符號說明........XI 第一章序論...... 1 第一節前言..................... 1 第二節奈米科技與模擬分析技術... 2 第三節噴墨技術簡介............. 7 第四節噴墨技術相關應用.........11 第五節研究目標................ 14 第二章研究背景................ 16 第一節分子動力學文獻回顧...... 16 2.1-1 分子動力學於高分子材料物性的應用....... 17 2.1-2 分子動力學於流體系統的應用............. 19 2.1-3 分子動力學的平行計算................... 22 2.1-4 分子動力學耦合連續力學................. 26 第二節噴墨技術文獻回顧....................... 28 2.2-1 噴墨技術的實驗和理論分析............... 28 2.2-2 奈米噴墨技術的發展..................... 29 2.2-3 奈米噴墨技術的模擬分析................. 32 2.2-4 奈米尺度下的噴流行為流體方程式......... 42 第三章研究方法................. 45 第一節分子動力學簡介........... 45 第二節分子動力學計算流程....... 46 第三節勢能方程式............ 48 第四節邊界條件.............. 53 3.4-1 週期性邊界條件........ 53 3.4-2 虛擬牆邊界條件........ 56 第五節溫度控制.............. 57 3.5-1 Simple Velocity Scaling 控溫法........... 57 3.5-2 Nosê-Hoover 控溫法....................... 58 3.5-3 Gaussian 控溫法.......................... 60 第六節有限差分法........... 61 第七節計算簡化法........... 65 第八節平行計算............. 69 第四章結果與討論........... 73 第一節應用分子動力觀察高分子鏈的玻璃轉化行為...... 73 4.1-1 研究背景............. 73 4.1-2 模擬方法............. 74 4.1-3 結果與討論........... 76 第二節奈米高分子薄膜之剪切流場分析.............. 81 4.2-1 研究背景.............. 81 4.2-2 模擬方法.............. 82 4.2-3 結果與討論............ 84 第三節應用平行化效率分析....... 92 4.3-1 模擬方法................. 92 4.3-2 平行計算效率評估......... 94 第四節奈米噴流系統............. 96 4.4-1 模擬系統設定與模擬方法.............. 96 4.4-2 流體分子性質驗證.................... 99 4.4-3 不同推擠速度對奈米噴流過程之影響..........105 4.4-4 不同推擠週期對奈米噴流過程之影響..........111 4.4-5 不同表面作用力對奈米噴流過程之影響........122 第五章結論.........................132 第六章未來研究方向.................135 參考文獻..................136 著作目錄..................143

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