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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 李佳翰(Jia-Han Lee) | |
| dc.contributor.author | MIN-HSUEH CHIU | en |
| dc.contributor.author | 邱閔學 | zh_TW |
| dc.date.accessioned | 2021-06-16T09:47:05Z | - |
| dc.date.available | 2019-02-16 | |
| dc.date.copyright | 2017-02-16 | |
| dc.date.issued | 2017 | |
| dc.date.submitted | 2017-01-23 | |
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Laref, S., et al., Size-dependent permittivity and intrinsic optical anisotropy of nanometric gold thin films: a density functional theory study. Optics express, 2013. 21(10): p. 11827-11838. 16. Monkhorst, H.J. and J.D. Pack, Special points for Brillouin-zone integrations. Physical review B, 1976. 13(12): p. 5188. 17. Lin, I.-B., T.W.-H. Sheu, and J.-H. Li, Effects of exchange correlation functional on optical permittivity of gold and electromagnetic responses. Optics express, 2014. 22(25): p. 30725-30734. 18. Ree, M., et al., Structure, chain orientation, and properties in thin films of aromatic polyimides with various chain rigidities. Journal of applied physics, 1997. 81(2): p. 698-708. 19. Hsiao, S.-H. and Y.-J. Chen, Structure–property study of polyimides derived from PMDA and BPDA dianhydrides with structurally different diamines. European polymer journal, 2002. 38(4): p. 815-828. 20. Matsumura, A., et al., Effects of structural isomerism and precursor structures on thermo-optic coefficients of BPDA/PDA polyimide films. Journal of Photopolymer Science and Technology, 2007. 20(2): p. 167-174. 21. Odegard, G.M., T.C. Clancy, and T.S. Gates. Prediction of mechanical properties of polymers with various force fields. in Struct Struct Dyn Mater Co-located Conf. 2005. 22. Li, C. and A. Strachan, Molecular dynamics predictions of thermal and mechanical properties of thermoset polymer EPON862/DETDA. Polymer, 2011. 52(13): p. 2920-2928. 23. Lyulin, S.V., et al., Thermal properties of bulk polyimides: insights from computer modeling versus experiment. Soft Matter, 2014. 10(8): p. 1224-1232. 24. Kang, J.W., et al., Structure–property relationships of polyimides: a molecular simulation approach. Polymer, 1998. 39(26): p. 7079-7087. 25. Swope, W.C., et al., A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters. The Journal of Chemical Physics, 1982. 76(1): p. 637-649. 26. Allen, M.P. and D.J. Tildesley, Computer simulation of liquids. 1989: Oxford university press. 27. Cornell, W.D., et al., A second generation force field for the simulation of proteins, nucleic acids, and organic molecules. Journal of the American Chemical Society, 1995. 117(19): p. 5179-5197. 28. Sun, H., COMPASS: an ab initio force-field optimized for condensed-phase applications overview with details on alkane and benzene compounds. The Journal of Physical Chemistry B, 1998. 102(38): p. 7338-7364. 29. Sun, H., et al., An ab initio CFF93 all-atom force field for polycarbonates. Journal of the American Chemical Society, 1994. 116(7): p. 2978-2987. 30. Maple, J.R., U. Dinur, and A.T. Hagler, Derivation of force fields for molecular mechanics and dynamics from ab initio energy surfaces. Proceedings of the National Academy of Sciences, 1988. 85(15): p. 5350-5354. 31. Nosé, S., A unified formulation of the constant temperature molecular dynamics methods. The Journal of chemical physics, 1984. 81(1): p. 511-519. 32. Hoover, W.G., Canonical dynamics: equilibrium phase-space distributions. Physical review A, 1985. 31(3): p. 1695. 33. Chang, K.-S., et al., Free volume analysis and gas transport mechanisms of aromatic polyimide membranes: a molecular simulation study. The Journal of Physical Chemistry B, 2009. 113(29): p. 9821-9830. 34. Ragosta, G., et al., Effect of the chemical structure of aromatic polyimides on their thermal aging, relaxation behavior and mechanical properties. Journal of Materials Science, 2012. 47(6): p. 2637-2647. 35. Zhang, Q.-H., et al., Mechanical properties of BPDA–ODA polyimide fibers. European polymer journal, 2004. 40(11): p. 2487-2493. | |
| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/59954 | - |
| dc.description.abstract | 隨著科技的發展，計算機擁有更強大的運算能力以及更快速準確的演算法，因此，利用計算機模擬材料特性日益重要也具有可靠性。本論文利用密度泛函理論及分子動力學探討微米及奈米尺度下材料特性。利用密度泛函理論，可以得到金與銀塊材與薄膜的光學特性，其中發現並了解隨著尺寸改變的非等向性光學特性。利用分子動力學，可以計算聚酰亞胺的熱力學與機械材料特性，秩序度參數在材料模擬上具有非常大的影響，並且從中了解結構與材料特性關係。 | zh_TW |
| dc.description.abstract | Due to the development of the powerful computation algorithm and device, the material modeling is getting more important and reliable. In this thesis, the density functional theory and molecular dynamics are used to study the microscale and nanoscale material properties. By using the density functional theory, the optical properties of gold and silver in bulk and thin film phases are demonstrated. The size-dependent and anisotropic permittivity of thin film are found. By using the molecular dynamics, it is found that the order parameter is an important issue to simulate the material properties due to the strongly orientation-dependent phenomena of properties. Furthermore, the relation of the structure and properties is discussed. | en |
| dc.description.provenance | Made available in DSpace on 2021-06-16T09:47:05Z (GMT). No. of bitstreams: 1 ntu-106-R03525053-1.pdf: 3179778 bytes, checksum: 8b8169c6a25e92be1eeb982740abbd3b (MD5) Previous issue date: 2017 | en |
| dc.description.tableofcontents | 致謝 i
中文摘要 ii Abstract iii LIST OF FIGURE vi LIST OF TABLE ix Part I. Thin film size effect on anisotropic optical property of gold and silver 1 Chapter I-1 Introduction 1 Chapter I-2 Density functional theory 3 I-2.1 Kohn-Sham equation 3 I-2.2 Generalized gradient approximation 4 I-2.3 Linear density response function 5 Chapter I-3 Methodology and simulation setup 7 Chapter I-4 Result and discussion 9 I-4.1 difference of the bulk and thin film 9 I-4.2 size effect on anisotropic optical properties of thin film 18 Chapter I-5 Application 21 Chapter I-6 Conclusions 25 Part II. Relation of structure and material properties by molecular dynamics 26 II-1 Introduction 26 II-2 Molecular dynamics 29 II-2.1 Newton’s equation of motion 29 II-2.2.2 Force field 30 II-2.3 Ensembles 32 II-2.4 Material properties 33 II-2.5 order parameter (OP) 34 Chapter II-3 Methodology and simulation model 36 Chapter II-4 Results and discussion 38 II-4.1 Original result 38 II-4.2 Modify result 45 II-4.2.1 Coefficient of thermal expansion 45 II-4.2.2 Glass transition temperature 46 II-4.2.3 Young’s modulus 46 Chapter II-5 Conclusion 49 Reference 50 | |
| dc.language.iso | en | |
| dc.subject | 聚?亞胺 | zh_TW |
| dc.subject | 玻璃轉換溫度 | zh_TW |
| dc.subject | 密度泛涵理論 | zh_TW |
| dc.subject | 熱膨脹係數 | zh_TW |
| dc.subject | 介電常數 | zh_TW |
| dc.subject | 分子動力學 | zh_TW |
| dc.subject | 楊氏係數 | zh_TW |
| dc.subject | density functional theory | en |
| dc.subject | thermal expansion coefficient | en |
| dc.subject | polyimide | en |
| dc.subject | molecular dynamics | en |
| dc.subject | modulus | en |
| dc.subject | permittivity | en |
| dc.subject | glass transition temperature | en |
| dc.title | 微觀尺度模擬計算金屬薄層與聚酰亞胺材料特性 | zh_TW |
| dc.title | Studies of Material Properties on Metal Thin Film and Polyimide by Microscopic Simulations | en |
| dc.type | Thesis | |
| dc.date.schoolyear | 105-1 | |
| dc.description.degree | 碩士 | |
| dc.contributor.oralexamcommittee | 許文翰(Wen-Hann Sheu),薛承輝(Chun-Hway Hsueh),李玟頡(Wen-Jay Lee),王耀群(Yao-Chun Wang) | |
| dc.subject.keyword | 密度泛涵理論,介電常數,分子動力學,聚?亞胺,玻璃轉換溫度,熱膨脹係數,楊氏係數, | zh_TW |
| dc.subject.keyword | density functional theory,permittivity,molecular dynamics,polyimide,glass transition temperature,thermal expansion coefficient,modulus, | en |
| dc.relation.page | 52 | |
| dc.identifier.doi | 10.6342/NTU201700199 | |
| dc.rights.note | 有償授權 | |
| dc.date.accepted | 2017-01-23 | |
| dc.contributor.author-college | 工學院 | zh_TW |
| dc.contributor.author-dept | 工程科學及海洋工程學研究所 | zh_TW |
| 顯示於系所單位： | 工程科學及海洋工程學系 | |
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| ntu-106-1.pdf 未授權公開取用 | 3.11 MB | Adobe PDF |
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