臺灣博碩士論文加值系統

本論文利用耗散粒子動力學模擬研究X形剛性-柔性多親性嵌段共聚物於溶液中之平衡結構，此X形分子由剛性嵌段核心與兩端極性基團構成主鏈後再接枝兩條柔軟側鏈形成。藉由改變兩條側鏈間相容性、側鏈長度與系統中溶劑濃度來探討對形態的影響。
研究結果指出調整側鏈長度以及溶液濃度，能夠有效的控制形態變化；改變側鏈間的相容性則能形成階級性結構。在純共聚物態和溶劑濃度φ_S=10%、30%系統中大多呈現由主鏈形成的網狀結構，但在特定的側鏈長度下會有完美的形態出現，如六角網柱狀結構；φ_S=50、70%溶劑濃度下形成各式的網狀結構，發現透過側鏈長度與溶劑濃度可以調控複雜奈米級網狀的密集程度；φ_S=90%系統中，會形成微胞結構，尤其在不相容側鏈條件時形成的微胞階級性結構在生醫材料上非常具有應用潛力。由於本論文模擬的分子結構性質特殊，因而發現許多新穎的結構，期許這些結果能提供在生醫和光電上的新材料開發與想法。

Dissipative Particle Dynamics Simulations are used to investigate the morphological transition of X-shaped rod-coil polyphilic molecules in solution. These X-shaped molecules consist of a rod-like core, with a polar group at each end and two lateral chains. The influences of changing the two lateral chains relative miscibility, lateral chains length and solvent concentration in solution on the morphologies are discussed.
The results show that changing the two lateral chains length and the solvent concentration can effectively control the morphologies. And the hierarchical structure-within-structure will be formed by changing relative miscibility of the two laterals chains. At solvent concentration φ_S=10%, the morphologies are almost network structures which are formed by main chain of X-shaped molecules. Interestingly, perfect morphologies formed at specific lateral chains length, such as hexagonal column network structure. At solvent concentration φ_S=30% and 50%, the X-shaped molecules self-assemble into vary kinds of network structures, and the network density can be easily controlled by changing the length of two lateral chains and the concentration. At solvent concentration φ_S=90%, the molecules will self-assemble into micelle hierarchical structure-within-structure while the two lateral chains are in immiscibility condition, that kind of structures is very attractive in biomaterials. Since the structure of molecules model is complex and special, there are much novel morphology are formed. We hope these results can be applied in biomaterials and optoelectronics materials.

第一章 緒論
1.1 前言
1.2 研究目的與動機
1.3 Rod-coil雙親性嵌段共聚物
1.4 耗散粒子動力學簡介
第二章 文獻回顧
2.1 耗散粒子動力學模擬文獻回顧
2.2 嵌段共物於溶液中之形態研究
2.2.1 全柔性嵌段共聚物
2.2.2 剛性-柔性嵌段共聚物
2.2.3 多親性分子文獻回顧
第三章 研究方法
3.1 耗散粒子動力學基本理論
3.1.1 耗散粒子動力學模擬流程架構
3.1.2 運動方程式的數值方法
3.1.3 週期性邊界
3.1.4 最小鏡像法
3.2 耗散粒子動力學力場
3.2.1 粒子間作用力
3.2.2 分子內作用力
3.3 剛性嵌段模擬方法
3.3.1 SHAKE演算法與RATTLE演算法
3.3.2 RATTLE演算法理論
3.4 系統性質統計
第四章 模擬系統架構
4.1 模擬系統架構
4.2 系統驗證
4.2.1 耗散粒子動力學單顆粒子系統
4.2.2 雙嵌段共聚物系統驗證
4.2.3 π形共聚物於溶液中系統驗證
4.2.4 剛性-柔性嵌段共聚物於溶液中系統驗證
4.3 本研究之模擬分子模型與系統參數
第五章 結果與討論
5.1 多親性分子於αCD=20時在水溶液中之形態研究
5.1.1 分子Xt1在各個濃度下的模擬結果
5.1.2 分子Xt2在各個濃度下的模擬結果
5.1.3 分子Xt3在各個濃度下的模擬結果
5.1.4 分子Xt4在各個濃度下的模擬結果
5.1.5 分子Xt5在各個濃度下的模擬結果
5.2 多親性分子於αCD=40時在水溶液中之形態研究
5.2.1 分子Xt1在各個濃度下的模擬結果
5.2.2 分子Xt2在各個濃度下的模擬結果
5.2.3 分子Xt3在各個濃度下的模擬結果
5.2.4 分子Xt4在各個濃度下的模擬結果
5.2.5 分子Xt5在各個濃度下的模擬結果
5.3 由形態圖觀察rod嵌段聚集行為
5.4 特徵結構分析與比較
5.5 粒子之間的保守能變化
5.6 形態相圖
第六章 結論與未來展望
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