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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 黃慶怡(Ching-I Huang) | |
| dc.contributor.author | Ding-Qin Wang | en |
| dc.contributor.author | 王鼎欽 | zh_TW |
| dc.date.accessioned | 2021-06-16T08:45:12Z | - |
| dc.date.available | 2018-08-25 | |
| dc.date.copyright | 2013-08-25 | |
| dc.date.issued | 2013 | |
| dc.date.submitted | 2013-08-20 | |
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/59024 | - |
| dc.description.abstract | 本研究利用分子動力學模擬方法探討共軛高分子Poly(p-biphenylene
terephthalate)-O9 之分子鏈構形與聚集形態，其分子鏈結構於主鏈為聯苯之剛硬鏈段與酯基之柔軟分子基團交替組合而成，且又於苯環上連接各九個碳之對稱柔軟烷基側鏈。我們利用波茲曼迭代反轉方法擬合全原子與粗粒化分子動力學模擬，並建構粗粒化力場。其中包括以徑向分佈函數曲線分析分子間作用力與以機率分佈函數曲線描述鍵長、鍵角和兩面角之分子鏈內結構參數。初期取得單條鏈擬合之分子內作用力參數進行粗粒化模擬只能獲得無序聚集形態，然而，經四條鏈擬合之分子內作用力參數之粗粒化模擬結果比較後發現，四條鏈擬合參數之設計可獲得局部規整排列形態，由結果得知兩面角之控制為重要影響要素。此外，若能於擬合參數下反應真實系統之主側鏈間不相容性於粗粒化分子間作用力參數設計上，可更容易獲得有序聚集形態。本研究即以擬合真實狀態為前提，獲得上述重要影響要素，用以分析剛直鏈段與柔軟接點之分子鏈構形變化和聚集形態的關聯性。 | zh_TW |
| dc.description.abstract | We developed a coarse-grained force field for the Poly(p-biphenylene terephthalate)-O9 alternating copolymer which consist of biphenyl group and ester group in main-chain and lateral alkyl chain in side chain, respectively. We adopted
iterative Bozeman inversion method to develop a coarse-grained force field connecting with all-atom molecular dynamics. The force field contains intra- and inter-molecular interactions including bonds, angles, dihedral angles, and nonbonded terms. Through comparison of RDF, bond length distribution, angle distribution, and dihedral angle distribution are fitted between all-atom and coarse-grained molecular dynamics to comprehend the mapping results. The results indicated the disordered and locally ordered packing are revealed in mapping of single chain and 4 chains, respectively. Otherwise, the dihedral angle parameter is the most important parameter to affect the chain conformation and packing behavior. Besides, the incompatibility between main-chain and side-chain help the PBpT-O9 to pack into ordered morphology. Finally, the effective coarse-grained force field parameters are obtained to describe the realistic polymer chain. | en |
| dc.description.provenance | Made available in DSpace on 2021-06-16T08:45:12Z (GMT). No. of bitstreams: 1 ntu-102-R96549033-1.pdf: 6163679 bytes, checksum: 7fd0f47e0c8269270688f496a85b194d (MD5) Previous issue date: 2013 | en |
| dc.description.tableofcontents | 誌謝.......................................................i
中文摘要..................................................ii 英文摘要.................................................iii 目錄......................................................iv 圖目錄.....................................................v 第一章：簡介...............................................1 第二章：模擬方法..........................................10 2-1：全原子分子動力學模擬研究架構。.......................11 2-1-1：全原子分子動力學模擬建構之分子模型及相關優化進程及環境設定。..................................................11 2-1-2：於全原子分子動力學模擬所使用的能量函數形式。.......12 2-2：粗粒化分子動力學模擬研究架構。.......................13 2-2-1：於粗粒化分子動力學模擬所使用的能量函數形式。.......14 2-2-2：設計粗粒化分子動力學模擬相對於全原子分子動力學模擬原子之粗粒化粒子尺寸及位置。................................16 2-3：擬合全原子分子動力學模擬結果並設計至粗粒化分子動力學模擬之分析方法。............................................20 2-3-1：徑向分佈函數(Radial Distribution Function)。.......20 2-3-2：波茲曼反轉(Boltzmann Inversion)。..................20 2-3-3：單位經無因次化轉換(Dimensionless)。................21 2-4：全原子分子動力學模擬。...............................22 2-4-1：進行全原子分子動力學模擬不同分子基團間非鍵結作用力。......................................................22 2-4-2：單條鏈PBpT-O9 之全原子分子動力學模擬。.............23 2-4-3：多條鏈PBpT-O9 之全原子分子動力學模擬。.............24 2-5：粗粒化分子動力學模擬。...............................24 2-5-1：進行粗粒化分子動力學模擬不同粒子間非鍵結作用力。...27 2-5-2：進行單條鏈PBpT-O9 之粗粒化分子動力學模擬。.........27 2-5-3：以單條鏈擬合全原子分子動力學所得參數進行多條鏈PBpT-O9 之粗粒化分子動力學模擬。...............................28 2-5-4：進行四條鏈PBpT-O9之粗粒化分子動力學模擬及擬合。....28 2-5-5：以四條鏈擬合全原子分子動力學所得參數進行多條鏈PBpT-O9 之粗粒化分子動力學模擬。...............................29 第三章：結果與討論........................................30 3-1：全原子分子動力學與粗粒化分子動力學模擬之分(粒)子行為表現之擬合。................................................30 3-1-1：分析全原子分子動力學模擬下之組成共軛高分子PBpT-O9 之各分子基團間其分子間交互作用力。..........................31 3-1-2：分析並探討全原分子動力學與粗粒化分子動力學模擬統計之徑向分佈函數曲線。........................................35 3-2：探討於真空下單條鏈與多條鏈PBpT-O9 在全原子分子動力學之模擬結果。................................................43 3-2-1：探討於真空下單條鏈PBpT-O9 在全原子分子動力學模擬結果之鍵長、鍵角與兩面角。....................................44 3-2-2：探討於真空下多條鏈PBpT-O9在全原子分子動力學模擬結果。......................................................50 3-2-3：比較並分析於真空下單條鏈與多條鏈之PBpT-O9 共軛高分子在全原子分子動力學模擬結果之鍵長、鍵角與兩面角。..........57 3-3：探討單條鏈與多條鏈PBpT-O9在粗粒化分子動力學之模擬結果。......................................................61 3-3-1：探討單條鏈PBpT-O9 於真空下全原子分子動力學擬合所得之參數設計至單條鏈之粗粒化分子動力學模擬結果並與全原子分子動力 學模擬結果相互比較。......................................61 3-3-2：探討單條鏈PBpT-O9 於真空下全原子分子動力學擬合所得之參數設計至多條鏈之粗粒化分子動力學模擬結果並與全原子分子動力 學模擬結果相互比較。......................................65 3-3-3：探討多條鏈PBpT-O9 於真空下全原子分子動力學擬合所得之參數設計至多條鏈之粗粒化分子動力學模擬結果並與全原子分子動力 學模擬結果相互比較。......................................68 第四章：結論..............................................73 第五章：附錄..............................................74 5-1：附錄一...............................................74 5-2：附錄二...............................................75 5-3：附錄三...............................................76 5-4：附錄四...............................................77 5-5：附錄五...............................................78 5-6：附錄六...............................................79 5-7：附錄七...............................................80 參考文獻..................................................81 | |
| dc.language.iso | zh-TW | |
| dc.title | 運用全原子分子動力學模擬具剛直鏈段及柔軟接點之聚醇酯共軛高分子並擬合而得相對應之粗粒化分子動力學模擬參數 | zh_TW |
| dc.title | A Simulation of Conjugated Polymer with Rigid Segments and Flexible Links through All-Atom and Coarse-Grained Molecular Dynamics Methods. | en |
| dc.type | Thesis | |
| dc.date.schoolyear | 101-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 林祥泰(Shiang-Tai Lin),童世煌(Shih-Huang Tung) | |
| dc.subject.keyword | 分子動力學,共軛高分子,擬合, | zh_TW |
| dc.subject.keyword | coarse-grained,all-atom,fitting,morphology, | en |
| dc.relation.page | 83 | |
| dc.rights.note | 有償授權 | |
| dc.date.accepted | 2013-08-20 | |
| dc.contributor.author-college | 工學院 | zh_TW |
| dc.contributor.author-dept | 高分子科學與工程學研究所 | zh_TW |
| 顯示於系所單位： | 高分子科學與工程學研究所 | |
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