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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 黃慶怡 | |
| dc.contributor.author | Wei-Zen Cheng | en |
| dc.contributor.author | 鄭維仁 | zh_TW |
| dc.date.accessioned | 2021-06-13T03:13:32Z | - |
| dc.date.available | 2011-08-17 | |
| dc.date.copyright | 2006-08-17 | |
| dc.date.issued | 2006 | |
| dc.date.submitted | 2006-08-15 | |
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/31478 | - |
| dc.description.abstract | 藉由全原子模型的分子動力學模擬，我們研究一稀薄水溶液中PMAA(poly (methacrylic acid))聚電解質在不同帶電荷密度及離子價數下的構形演變。模擬中實際加入了水分子的計算。我們首先透過環動半徑(Rg)計算，發現不添加離子的系統中，PMAA的構形會受到電荷密度及高分子立體組態(tacticity)的影響。此外，藉由逕向分佈函數分析和形貌圖形觀察，我們發現水分子與COO-之間的平衡距離比一般氫鍵小，證明兩者之間存在強大的交互作用力，水分子藉由此作用力會在高分子鏈上產生特殊吸附排列行為，進而對聚電解質局部構形產生很大的穩定作用。當系統中加入金屬離子時，高分子的構形會隨離子價數提升而趨向蜷曲，導因於離子價數提高時，凝聚至高分子鏈上的離子比例會增加，並且產生的架橋效應比例也會提升。我們同樣發現水分子所扮演的重要角色，研究中發現在高價離子系統中，離子的架橋效應可透過水分子居中吸附而達成，此時距離較遠的COO-便可利用此架橋機制相互連結。除此之外，我們針對不同吸附條件下的水分子進行動態行為分析，結果發現當水分子被COO-或離子吸附時，會使水分子整體的擴散變得緩慢，並使氧原子和氫原子的振動頻譜產生改變。 | zh_TW |
| dc.description.provenance | Made available in DSpace on 2021-06-13T03:13:32Z (GMT). No. of bitstreams: 1 ntu-95-R93549001-1.pdf: 1451998 bytes, checksum: ebc68afb37511cd61b9e0a2cc5b09963 (MD5) Previous issue date: 2006 | en |
| dc.description.tableofcontents | 1.簡介-------------------------------------- 1
2.模擬方法---------------------------------- 7 2-1.勢能函數---------------------------- 7 2-2.模型建構---------------------------- 8 2-3.模擬流程---------------------------- 9 2-4.徑向分佈函數------------------------ 10 2-5.速度自相關函數---------------------- 10 3.結果與討論-------------------------------- 13 3-1.不添加離子系統---------------------- 13 3-2.添加離子系統------------------------ 25 4.結論-------------------------------------- 61 參考文獻------------------------------------ 63 | |
| dc.language.iso | zh-TW | |
| dc.subject | 分子動力學 | zh_TW |
| dc.subject | 聚甲基丙烯酸 | zh_TW |
| dc.subject | 構形 | zh_TW |
| dc.subject | Molecular Dynamics | en |
| dc.subject | Poly(methacrylic acid) | en |
| dc.subject | conformation | en |
| dc.title | 以分子動力學研究稀薄水溶液系統中聚甲基丙烯酸之構形演變 | zh_TW |
| dc.title | Conformational Behavior of Poly(methacrylic acid) (PMAA) in Dilute Aqueous Solutions：A Molecular Dynamics Study | en |
| dc.type | Thesis | |
| dc.date.schoolyear | 94-2 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 朱訓鵬,張雍,陳彥龍 | |
| dc.subject.keyword | 聚甲基丙烯酸,構形,分子動力學, | zh_TW |
| dc.subject.keyword | Poly(methacrylic acid),conformation,Molecular Dynamics, | en |
| dc.relation.page | 65 | |
| dc.rights.note | 有償授權 | |
| dc.date.accepted | 2006-08-15 | |
| 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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| ntu-95-1.pdf 未授權公開取用 | 1.42 MB | Adobe PDF |
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