利用蒙地卡羅法研究側鏈基含有液晶性質之多面體寡聚倍半矽氧烷的結構

Chun-Chia Hsu; 徐俊嘉

請用此 Handle URI 來引用此文件： http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/36175

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DC 欄位	值	語言
dc.contributor.advisor	諶玉真
dc.contributor.author	Chun-Chia Hsu	en
dc.contributor.author	徐俊嘉	zh_TW
dc.date.accessioned	2021-06-13T07:53:02Z	-
dc.date.available	2005-07-28
dc.date.copyright	2005-07-28
dc.date.issued	2004
dc.date.submitted	2005-07-25
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dc.identifier.uri	http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/36175	-
dc.description.abstract	此次研究，我們利用蒙地卡羅法來研究側鏈基含有液晶性質的多面體寡聚倍半矽氧烷之結構。我們利用秩序參數（order parameter S）及垂直與平行液晶系統導向(director)的 pair correlation functions 當作一個指標來研究其結構性質。我們在這次模擬裡討論了幾個參數：溫度效應；側鏈基(side chain)數目的多寡；間相原的長短;柔軟段的長短；當側鏈基總長固定不變時，間相原(mesogen)與柔軟段(spacer)長度的比例；以及整個系統的體積分率，這幾個效應對整個結構的影響。模擬結果發現，溫度升高會使得整個結構由秩序性(ordered)排列變為等向性(isotropic)的結構，而且秩序參數值會下降，在某一個特定的溫度範圍裡，值會下降的特別快，這表示有相轉移(phase transition)的情況發生。此外，含有側鏈基的多面體寡聚倍半矽氧烷，根據我們的模擬發現，它們會傾向出現層列(smectic phase)結構，這與實驗系統有著相同的趨勢。側鏈基數目越多，層列結構的溫度範圍就越廣且等向性溫度(isotropization temperature) 也越高。若是單一的液晶系統，即沒有接到多面體寡聚倍半矽氧烷上的，會傾向有向列(nematic phase)結構的情形發生，這也與實驗的趨勢相似。固定柔軟段的長度，改變間相原(mesogen)的長度，結果發現，長的間相原因為有較好的異方向性(anisotropy)與強的分子間側邊吸引力(dipole-like lateral intermolecular attraction)，所以即使在較高溫度下仍保有秩序性結構，所以其溫度範圍也越廣，也因為較好的異方向性。固定間相原的長度，改變柔軟段的長度，會發現當柔軟段的長度越長，系統要成為等向性結構的溫度也越高，因為長柔軟段分子，比起短柔軟段分子有較好的柔軟性(flexibility)，隨著溫度的變化，其柔軟的鏈段可以適當的拉長或收縮，使其接著的間相原段可以與其它侧鏈上的間相原段有較緊密的堆積排列，所以秩序參數就高，且需要更多的熱能來破壞這個結構，所以使系統成為等向性結構的溫度自然就高。也因此有長柔軟段的分子，其有秩序性結構的(ordered structure)溫度範圍也就較廣。由此可知，以上兩個重要影響有著不同的趨勢，即有長間相原段的分子，系統成為等向性結構的溫度也就越高; 反之，有短柔軟段的分子，使系統成為等向性結構的溫度也就越低。哪一個為其主宰整個結構的重要因素?所以我們將兩個因素組合起來，利用固定侧鏈基長度，調整間相原段與柔軟段長度的比例，模擬結果發現，當間相原長度越長且柔軟段長度越短時，整個系統的等向性結構溫度越高，而且高出甚多，由此可以推論間向原段長度的大小，才是主宰整個外觀結構的重要變因。此外，間相原段長度越長與柔軟段長度越短，會使得系統的向列(nematic)結構的溫度範圍愈明顯，其原因是因為長間相原段分子，其分子間的偶極側向吸引力(dipole-like lateral intermolecular interactions)越強，會使整個結構傾向於棒狀(bundle)結構，易於滑動，所以容易使整個系統成為只有秩序性排列(orientational order)的向列(nematic)結構，而非擁有層狀排列(layer order)的層列(smectic)結構。最後，整個模擬系統的體積分率，也是一個對於要形成相的系統而言，非常重要的參數。我們的模擬發現，體積分率要大到某一個特定值之後才會有較好秩序的相產生，系統體積分率若低於這個臨界值的話，秩序參數會大幅的陡降，而整個系統也會成為等向性的結構，證明了分子之間不可以排的太過寬鬆，否則分子與分子間的作用力不夠強到能使他們能有秩序相的情況產生。	zh_TW
dc.description.abstract	Liquid crystalline phases have properties which are intermediate between those of the fully ordered crystalline solid and isotropic liquid. The most important applications of liquid crystals will remain in the area of displays for the near future. Polyhedral oligomeric silsesquioxane (POSS) has discrete molecular structure which can be used as molecular scaffolding for liquid crystal systems. The attachment of liquid-crystal moieties to POSS forms a promising element which bears great potential to explore novel ways of controlling self-organization in liquid crystals. The structures of liquid-crystalline polyhedral oligomeric silsesquioxane (LC-POSS) are studied by continuous-space Monte Carlo simulations. Effects of temperature, volume fraction, number of side chain (arm number) and lengths of mesogen and spacer on the resulting mesomorphic properties are examined. The order parameter (S) and pair correlation functions in the directions parallel and perpendicular to the director, g//(r//) and g	en
dc.description.provenance	Made available in DSpace on 2021-06-13T07:53:02Z (GMT). No. of bitstreams: 1 ntu-93-R92549006-1.pdf: 6904290 bytes, checksum: 787b66e027a0193e61462170ab7c5e6e (MD5) Previous issue date: 2004	en
dc.description.tableofcontents	Abstracts I 摘要 III Content V Table Caption VII Figure Caption IX Chapter 1 Introduction 1 1-1 Polyhedral oligomeric silsesquioxanes 1 1-2 Liquid-crystalline polyhedral oligomeric silsesquioxanes 4 1-2-1 Liquid Crystals 4 1-2-2 Liquid-crystalline polyhedral oligomeric silsesquioxanes 12 1-3 Monte Carlo Methods 20 1-3-1 Computer simulations：motivation and applications 20 1-3-2 Monte Carlo methods 22 1-4 Monte Carlo simulations of polyhedral oligomeric silsesquioxanes 　　　　　　　　　　　　　　　　　　　and liquid crystals : literature review 33 1-4-1 Monte Carlo simulations of polyhedral oligomeric silsesquioxanes (POSS) 33 1-4-2 Monte Carlo simulations of liquid crystals (LC) 34 1-5 Research objectives 38 Chapter 2 Theoretical Models and Simulation 39 2-1 Theoretical models and potential energy 39 2-2 Simulation types 45 2-3 Simualtion details 54 Chapter 3 Results and Discussion 57 3-1 Effect of the number of LC side chains (arm numbers) (Series A-D) 57 3-2 Effect of mesogen length with fixed spacer length is fixed (Series E and G): 85 3-3 Effect of spacer length with fixed mesogen length (Series A, G, H): 100 3-4 Effect of mesogen/spacer ratio with fixed side chain length (Series A, E, and F): 110 3-5 Effect of Volume fraction (Series I): 122 Chapter 4 Conclusions 129 Reference 133
dc.language.iso	en
dc.title	利用蒙地卡羅法研究側鏈基含有液晶性質之多面體寡聚倍半矽氧烷的結構	zh_TW
dc.title	Structures of Liquid-Crystalline Polyhedral Oligomeric Silsesquioxanes: A Monte Carlo Study	en
dc.type	Thesis
dc.date.schoolyear	93-2
dc.description.degree	碩士
dc.contributor.oralexamcommittee	陳文章,曹恆光,林祥泰
dc.subject.keyword	蒙地卡羅法,液晶,多面體寡聚倍半矽氧烷,結構,	zh_TW
dc.subject.keyword	Monte Carlo,liqud crystalline,liquid crystal,structures,POSS,polyhedral oligomeric silsesquioxanes,	en
dc.relation.page	136
dc.rights.note	有償授權
dc.date.accepted	2005-07-25
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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