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研究生： 吳育銘
論文名稱： 利用耗散粒子動力學模擬π形接枝共聚物在平衡與非平衡系統下之相態衍變
Morphological Transition of π-shaped Graft Copolymer in Equilibrium and Non-equilibrium System via Dissipative Particle Dynamics Simulation
指導教授： 張榮語
口試委員: 許嘉翔
王鎮杰
曾煥錩
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： 2013
畢業學年度： 101
語文別： 中文
論文頁數： 81
中文關鍵詞： 耗散粒子動力學 、高分子形態學 、接枝聚合物
外文關鍵詞： Dissipative Particle Dynamics, Polymer Morphology, Graft Polymer
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    • 本論文使用耗散粒子動力學模擬π形接枝共聚物在平衡與非平衡系統下改變接枝粒子數與分子濃度。此π形接枝共聚物是由親水性，疏水性，強疏水性的三種高分子所組成。其結果發現在平衡系統下，當濃度低時，產生球狀和圓柱狀；當濃度高時，產生層板或網狀結構，在濃度100%時產生了應用性相當廣泛的孔洞結構。當加入流場後，發現流場影響了最終形態與形態的方向。其中分子622模擬出的條狀特殊結構，我們相信這結構在奈米科技上有廣泛的應用。最後將所有形態整理成相圖，使實驗人員透過調整濃度與接枝數目能得到所需要的形態。接著探討黏度與濃度的關係，其趨勢是隨著濃度增加，黏度也跟著增加，不過有些因為受到形態及分子間作用力的影響，導致黏度大小產生非預期的變化。最後我們期許這些結果在未來能用來解決在光電、生物、醫藥或奈米科技上的問題。

    In this thesis, we use dissipative particle dynamics simulation to discuss the morphological transition of π-shaped graft copolymer under equilibrium and non-equilibrium system, by changing the number of particles grafted and the molecular concentration.
    The π-shaped graft copolymer is composed of hydrophilic polymer, hydrophobic polymer, and strong hydrophobic polymer. Under the equilibrium system, it becomes spherical or cylindrical structure in low concentration, and network or lamellas in high concentration in this study. When the concentration is up to 100 percent, the porous structure, which is wide applicable, is observed in this study. Under the non-equilibrium system, we find that the final morphology and its direction are affected under the flow-field. Interestingly, the molecular 622 becomes a special striped morphology, and we believe this structure is useful in nanotechnology. At the end of the thesis, we make all the morphology into a phase diagram. It is easy for the experimental operator to get the desired morphology by changing the number of particles grafted or the molecular concentration. Later on, we discuss the relationship between the viscosity and concentration. The trend is that when the concentration increases, the viscosity increases, too. However, some viscosity is unexpected, due to the effect of the morphology or intermolecular forces. In the future, we hope these results can solve the problem in optoelectronics, biotechnology, medicine, or nanotechnology.

    摘要 I Abstract II 目錄 III 圖目錄 VI 表目錄 IX 第一章 緒論 1 1.1 前言 1 1.2 研究目的與動機 3 1.3 耗散粒子動力學模擬簡介 4 第二章 文獻回顧 6 2.1 耗散粒子動力學模擬文獻回顧 6 2.2 接枝共聚物自組裝形態研究 8 2.3 非平衡耗散粒子動力學模擬文獻回顧 19 第三章 研究方法 22 3.1 耗散粒子動力學基本理論架構 22 3.1.1 耗散粒子動力學的模擬流程 23 3.1.2 運動方程式的數值方法 25 3.1.3 週期性邊界 26 3.1.4 最小鏡像法 27 3.2 耗散粒子動力學力場 28 3.3 非平衡系統基本理論架構 31 3.3.1 SLLOD演算法 32 3.3.2 Lees-Edwards週期性邊界 33 第四章 模擬系統架構 34 4.1 模擬系統架構 34 4.2 系統驗證 36 4.2.1 DPD單顆粒子系統驗證 36 4.2.2 DPD鏈段系統驗證 37 4.2.3 SLLOD系統驗證 40 4.3 本研究之模擬分子模型與系統參數 42 第五章 結果與討論 46 5.1 平衡系統下的模擬結果 47 5.1.1 分子611在各個濃度下的模擬結果 47 5.1.2 分子622在各個濃度下的模擬結果 49 5.1.3 分子633在各個濃度下的模擬結果 51 5.1.4 分子644在各個濃度下的模擬結果 53 5.1.5 分子655在各個濃度下的模擬結果 55 5.1.6 分子666在各個濃度下的模擬結果 57 5.2 非平衡系統下的模擬結果 59 5.2.1 分子611在各個濃度下的模擬結果 59 5.2.2 分子622在各個濃度下的模擬結果 61 5.2.3 分子633在各個濃度下的模擬結果 63 5.2.4 分子644在各個濃度下的模擬結果 65 5.2.5 分子655在各個濃度下的模擬結果 67 5.2.6 分子666在各個濃度下的模擬結果 69 5.3 探討形態相圖與黏度變化 71 5.3.1 形態相圖 71 5.3.2 黏度變化 73 第六章 結論與未來展望 75 參考文獻 77

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