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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 黃慶怡 | zh_TW |
| dc.contributor.advisor | Ching-I Huang | en |
| dc.contributor.author | 張宇賢 | zh_TW |
| dc.contributor.author | Yu-Xian Zhang | en |
| dc.date.accessioned | 2023-08-15T17:42:14Z | - |
| dc.date.available | 2023-11-09 | - |
| dc.date.copyright | 2023-08-15 | - |
| dc.date.issued | 2023 | - |
| dc.date.submitted | 2023-08-08 | - |
| dc.identifier.citation | [1] Al-Turaif, H. A., Effect of nano TiO2 particle size on mechanical properties of cured epoxy resin. Progress in Organic Coatings (2010) 69 (3), 241-246.
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| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/88767 | - |
| dc.description.abstract | 環氧樹脂是一種廣泛應用的高分子聚合物，具備優異的化學穩定性、機械性質及容易加工等優點，長久以來，學者們已投入了大量研究成本與資源在環氧樹脂的研究當中，但對於環氧樹脂的研發上尚未存在一個通用的準則，因此本論文導入分子動力學(Molecular dynamics)應用於開發具備優異機械性質的環氧樹脂固化劑，選用最常用的環氧單體DGEBA作為主要系統。首先我們優化現存分子動力學預測機械性質的模擬流程，使預測更加準確、快速且具有可再現性，並將優化後的模擬方法預測現今工業及學術領域當中最具代表性的環氧樹脂系統DGEBA/DETDA及DGEBA/TETA的機械性質，並與該系統文獻中實驗值與模擬值進行比較，成功驗證經由優化後模擬方法的正確性，同時也利用徑向分佈函數(radial distribution function)及分子形貌圖探討以上兩系統經動力學平衡後構型的差異性。接著運用優化後的模擬方法分析芳香環種類及胺基數目對機械性質的影響，其中觀察到經由萘環(Naphthalene)改質後能大幅提升系統所表現機械性質與胺基數目並不是越多對機械性質提升便愈好。然後我們將工業級固化劑DDS及非工業級固化劑BABB作為參考對象，並進行一系列的改質設計，探討改質芳香環數目對機械性質表現的關聯性，根據研究結果得出改質芳香環數目並不是愈多愈好。最後結合以上所找出重要關鍵因素，設計出具有優異機械性質的芳香接枝環氧樹脂固化劑，相較於未改質固化劑楊氏模量提升了41%。主要工作在建立一個以計算模擬預測優先，實驗驗證在後的新材料研發方法，從而取代現有的以經驗和實驗為主的材料研發模式，有效地降低研發成本並可以應用於不同材料系統。 | zh_TW |
| dc.description.abstract | Epoxy resin is a popular polymer that has great chemical stability, mechanical properties, and manufacturing simplicity. Scholars have long dedicated major research funds and efforts in the study of epoxy resins. However, no comprehensive guidelines for the creation of epoxy resins are currently available. Therefore, the most widely used epoxy monomer, DGEBA, is selected as the main system in this thesis, which also introduces the application of Molecular Dynamics to develop curing agents of epoxy resin with outstanding mechanical properties. First, we optimize the existing MD simulation process for predicting mechanical properties, making predictions faster, more accurate, and more reproducible. The optimized simulation approach is then utilized to estimate the mechanical properties of two representative epoxy resin systems, DGEBA/DETDA and DGEBA/TETA, which are frequently employed in industrial and academic settings. We successfully validate the accuracy of the optimized simulation method by comparing simulated results to experimental values from the literatures. Additionally, we analyze the differences in configurations of the two systems following dynamic equilibrium using the radial distribution function and molecular morphology analysis. Next, we investigate the influence of different aromatic ring types and the quantity of amine groups on mechanical properties using the optimal simulation method. It is observed that adding a naphthalene to the system greatly enhances its mechanical properties, although increasing the amount of amine groups does not always result in superior mechanical properties. Then, using industrial-grade curing agent DDS and non-industrial-grade curing agent BABB as reference materials, we run a series of modification designs to investigate the relationship between the number of modified aromatic rings and mechanical property performance. According to the research results, increasing in the number of modified aromatic rings does not necessarily result in improved mechanical properties. Finally, combining the identified key factors, we design aromatic-grafted epoxy resin curing agents with excellent mechanical properties. The Young's modulus is enhanced by 41% when compared to the unmodified curing agent. The primary goal of this work is to design a novel material development process that prioritizes computational simulation prediction over empirical and experimental methodologies, effectively lowering development costs and allowing applicability in a wide range of material systems. | en |
| dc.description.provenance | Submitted by admin ntu (admin@lib.ntu.edu.tw) on 2023-08-15T17:42:14Z No. of bitstreams: 0 | en |
| dc.description.provenance | Made available in DSpace on 2023-08-15T17:42:14Z (GMT). No. of bitstreams: 0 | en |
| dc.description.tableofcontents | 誌謝 i
摘要 ii ABSTRACT iii 目錄 iv 圖目錄 v 表目錄 vi 第一章 前言 1 第二章 模擬方法 11 2.1 力場選擇 11 2.2 模型建構 12 2.3 模擬流程 12 2.4 徑向分布函數(Radial distribution function，RDF) 15 第三章 結果與討論 18 3.1 DETDA/TETA—環氧樹脂系統各交聯密度機械性質 18 3.2 探討影響單一芳香環固化劑機械性質之因素 20 3.3 探討影響多芳香環固化劑機械性質之因素 23 第四章 結論 44 參考文獻 46 | - |
| dc.language.iso | zh_TW | - |
| dc.subject | 分子動力學 | zh_TW |
| dc.subject | 機械性質 | zh_TW |
| dc.subject | 環氧樹脂 | zh_TW |
| dc.subject | 分子形貌圖 | zh_TW |
| dc.subject | 徑向分布函數 | zh_TW |
| dc.subject | Mechanical properties | en |
| dc.subject | Epoxy resin | en |
| dc.subject | Radial distribution function | en |
| dc.subject | Molecular morphology | en |
| dc.subject | Molecular dynamic | en |
| dc.title | 運用分子動力學探討分子結構對於環氧樹脂系統機械性質的影響 | zh_TW |
| dc.title | Investigating the Effects of Molecular Structures on the Mechanical Properties of Epoxy Resin Systems by Molecular Dynamics | en |
| dc.type | Thesis | - |
| dc.date.schoolyear | 111-2 | - |
| dc.description.degree | 碩士 | - |
| dc.contributor.oralexamcommittee | 鄭如忠;陳錦文 | zh_TW |
| dc.contributor.oralexamcommittee | Ru-Jong Jeng;Chin-Wen Chen | en |
| dc.subject.keyword | 環氧樹脂,機械性質,分子動力學,徑向分布函數,分子形貌圖, | zh_TW |
| dc.subject.keyword | Epoxy resin,Mechanical properties,Molecular dynamic,Radial distribution function,Molecular morphology, | en |
| dc.relation.page | 52 | - |
| dc.identifier.doi | 10.6342/NTU202302652 | - |
| dc.rights.note | 同意授權(全球公開) | - |
| dc.date.accepted | 2023-08-09 | - |
| dc.contributor.author-college | 工學院 | - |
| dc.contributor.author-dept | 高分子科學與工程學研究所 | - |
| 顯示於系所單位： | 高分子科學與工程學研究所 | |
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