本研究利用分子動力學與耗散粒子動力學探討聚甲基丙烯酸甲酯與多面體矽氧烷寡聚物之嵌段共聚物其自組裝結構。為確保模擬之準確性，本研究建立一套流程，先由分子動力學模擬，系統性地得到耗散粒子動力學參數，最後透過耗散粒子模擬其自組裝結構。在分子動力學部分，透過計算材料的溶解度參數、壓縮係數與鍵長、鍵角分佈，取得耗散粒子動力學的參數，且透過模擬計算所得到的溶解度參數與壓縮係數皆與前人實驗結果相近。本次研究將會採用兩種粗殼粒子模型進行耗散粒子動力學模擬，並與實驗結果進行對照。模型一將會將甲基丙烯酸甲酯單體作為單元粒子，而多面體矽氧烷寡聚物則分割成8顆單元粒子；而在模型二則是將九個甲基丙烯酸甲酯單體做為一個單元粒子。由耗散粒子動力學中的結果得知，模型一的多面體矽氧烷粒子並沒有辦法遮蔽住甲基丙烯酸粒子，與實驗中所觀察到的自組裝結構不一致。模型二則可以反應出與實驗相同的自組裝結構，說明模型二的粗殼粒子模型較適用於聚甲基丙烯酸甲酯與多面體矽氧烷寡聚物之嵌段共聚物。透過本研究所建立的模擬流程，可以成功地擬合耗散粒子動力學之作用力參數，且可深入觀察聚甲基丙烯酸甲酯與多面體矽氧烷寡聚物之嵌段共聚物其自組裝的過程，對於未來類似的材料之研究有所幫助。

Molecular dynamics (MD) and dissipative particle dynamics (DPD) simulation was applied to investigate the self-assemble of poly(methyl methacrylate)–b–poly(methyl methacrylate) polyhedral oligomeric silsesquioxane (PMMA-b-PMAPOSS) Copolymer. A standard process was developed to systematic obtain the DPD potential parameters from molecular dynamics method. Finally, the DPD was performed to investigate the self-assemble of PMMA-b-PMAPOSS copolymer. In molecular dynamics simulation, the solubility and compressibility of PMMA and POSS were calculated, the results were in agreement with experiments and used to obtain the potential parameters of DPD. In DPD simulations, there were two types of coarse-grain models was constructed to represent the target material and both compare with experimental results. In first model, each MMA monomer was represented by one DPD bead and the POSS was represented by eight another beads separately. In second model, there were night MMA monomers contained in one DPD bead and the whole MMAPOSS monomer were represented by another bead. According the DPD simulation of first model, the PMMA was not shielded by POSS completely in PMAPOSS part, which inconsistent with experiments. In second model, the consistent self-assembly structure with experiments was exhibited, which indicate that the second model is more suitable for PMMA-b-PMAPOSS copolymer. Following the simulation process of this study, the DPD potential parameters were obtained successfully and the detailed process of self-assembly of PMMA-b-PMAPOSS copolymer was also investigated. This work may provide a pathway to predict the self-assemble behavior of other materials

論文審定書 i
誌謝 ii
中文摘要 iii
Abstract iv
圖次 viii
表次 x
第一章 緒論 1
1.1 研究動機與目的 1
1.2聚甲基丙烯酸甲酯與多面體矽氧烷寡聚物簡介 3
1.2.1聚甲基丙烯酸甲酯(polymethylmethacrylate , PMMA) 3
1.2.2多面體矽氧烷寡聚物(Polyhedral Olgomeric Silsequioxans, POSS) 4
1.3文獻回顧 5
1.4 本文架構 8
第二章 模擬方法與理論介紹 9
2.1 分子動力學 9
2.1.1 PCFF力場 10
2.1.2週期邊界 12
2.1.3運動方程式 13
2.1.4 積分法則 14
2.1.5 系綜 15
2.1.6諾斯-胡佛恆溫法 16
2.2 耗散粒子動力學動力學 17
2.2.1 耗散粒子動力學之作用力 18
2.2.2積分法則 20
2.3 物理參數與無因次化 21
2.3.1 連接分子動力學與耗散粒子動力學 21
2.3.2無因次化 24
第三章 數值模擬方法 25
3.1 鄰近原子表列法 25
3.1.1 截斷半徑法 25
3.1.2 維理表列法 26
3.1.3 巢室表列法 27
3.1.4 維理表列法結合巢室表列法 28
3.2 模擬流程圖 29
3.2.1 NVT模擬流程圖 29
3.2.2 NRT模擬流程圖 30
3.2.3 DPD模擬流程圖 31
第四章 結果分析與討論 32
4.1 分子動粒學之模擬結果 32
4.1.1 聚甲基丙烯酸甲酯與多面體矽氧烷寡聚物之物理模型 32
4.1.2 壓縮係數之物理模型 38
4.2耗散粒子動力學結構與參數擬合 39
4.2.1 結構建立 39
4.2.2 鍵長鍵角分析 41
4.2.3 參數擬合及系統設定 46
4.3耗散粒子動力學之模擬結果 47
4.3.1 模型一結果 47
4.3.2 模型二結果 50
第五章 結論與未來展望 52
5.1 結論 52
5.2 未來展望 53
參考文獻 54

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