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| DC 欄位 | 值 | 語言 |
|---|---|---|
| dc.contributor.advisor | 趙聖德 | zh_TW |
| dc.contributor.advisor | Sheng-Der Chao | en |
| dc.contributor.author | 蔡皓安 | zh_TW |
| dc.contributor.author | Hao-An TSAI | en |
| dc.date.accessioned | 2023-10-03T17:19:35Z | - |
| dc.date.available | 2023-11-10 | - |
| dc.date.copyright | 2023-10-03 | - |
| dc.date.issued | 2023 | - |
| dc.date.submitted | 2023-07-24 | - |
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[62] Local structure and orientational ordering in liquid bromoform. Jacob J. Shephard, John S. O. Evans and Christoph G. Salzmann. (2019) [63] X‐ray diffraction study and models of liquid methane at 92 K. Anton Habenschuss; Elijah Johnson; A. H. Narten. J. Chem. Phys. 74, 5234–5241 (1981) [64] Molecular-Level Interpretation of Vibrational Spectra of Ordered Ice Phases. Daniel R. Moberg, Peter J. Sharp, and Francesco Paesani. J. Phys. Chem. B (2018), 122, 46, 10572–10581. | - |
| dc.identifier.uri | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/90720 | - |
| dc.description.abstract | 本研究探討氯化甲烷(Chlorinated)四面二聚體結構利用第一原理(ab initio)進行分子動力學模擬的相關參數擬合以及空間局部堆疊結構，其中包括一氯甲烷(Chloromethane)、二氯甲烷(Dichloromethane)、三氯甲烷(Chloroform)、四氯甲烷(Tetrachloromethane)的分子動力學模擬。我們針對氯化甲烷四面體結構的二聚體做了一系列的分類，從中選取了最佳化的二聚體構型，並從量子計算中建立的MP2/aug-cc-PVQZ單體最佳化分子結構以及利用微擾理論(Møller-Plesset Perturbation Theory, MP2)選取MP2方法並且使用aug-cc-PVQZ的基底去做勢能擬合以及力場的建構，並且使用PSI4軟體中的SAPT 2+3(Symmetry-Adapted Perturbation Theory) 將建構出來的力場構型進行能量計算並且與MP2比較，進行二聚體間能量的拆解得出交換能、誘導能、靜電能以及色散能，藉此去更深入了解各個作用能其吸引力和排斥力對於氯化甲烷二聚體分子的占比影響。
以第一原理量子化學計算所建構的力場用於分子動力學模擬，我們使用5-sites model方法去分析氯化甲烷極性分子二聚體結構並且搭配使用Lennard-Jones Potential Function加上庫倫作用項(Coulombic terms)去對力場的建構以及二聚體曲線勢能擬合，並帶入牛頓方程式進行分子動力學模擬，藉此得到相關熱力學性質。模擬時使用徑向分布函數(Radial Distribution Function)、速度自相關函數(Velocity Autocorrelation Function)、擴散係數(Diffusion Constant)和黏滯係數(Viscosity)等相關性質進行模擬，計算溫度從三相點(Triple Point)沿著汽化點(Bolling Point)到臨界點(Critical Point)進行熱力學性質曲線分析。並且近一步探討了空間局部結構的部分，使用方向相關函數(Orientational Correlation Function, OCF)和空間分布函數(Spatial Distribution Function, SDF)進行模擬得出與角度相關的徑向分布函數關係，並將結果與現有文獻之實驗值進行比較，本研究顯示出以量子化學計算所建構的力場在分子動力學模擬中有不錯的精準度與可靠性。 | zh_TW |
| dc.description.abstract | This study investigates the parameter fitting and spatial local stacking structure of chlorinated methane (Chlorinated) tetrahedral dimers using first-principles (ab initio) molecular dynamics simulations, including chloromethane, dichloromethane, chloroform, and tetrachloromethane. We classified a series of dimer structures and selected the optimized dimer configuration. The potential energy and force field were constructed using the MP2 method and aug-cc-PVQZ basis set, and the energy was calculated using the Symmetry-Adapted Perturbation Theory (SAPT) 2+3 method in the PSI4 software. The inter-dimer energy was decomposed into exchange, induction, electrostatic, and dispersion energies to further understand the proportionate influence of attractive and repulsive forces on the chlorinated methane dimer molecules.
The first-principles quantum chemical calculations were used to construct the force field for molecular dynamics simulations. We used the 5-sites model to analyze the polar molecular dimer structure of chlorinated methane and used the Lennard-Jones potential function with Coulombic terms to construct the force field and curve-fitting for the dimer potential energy. The Newtonian equations were used to perform molecular dynamics simulations to obtain relevant thermodynamic properties. The simulations included the radial distribution function, velocity autocorrelation function, diffusion constant, and viscosity to calculate the thermodynamic properties along the temperature curve from the triple point to the critical point. Additionally, the local spatial structure was explored using the orientational correlation function and spatial distribution function to obtain the angular radial distribution function relationship, which was compared with experimental values in existing literature. This study demonstrates the accuracy and reliability of the force field constructed using quantum chemical calculations in molecular dynamics simulations. | en |
| dc.description.provenance | Submitted by admin ntu (admin@lib.ntu.edu.tw) on 2023-10-03T17:19:35Z No. of bitstreams: 0 | en |
| dc.description.provenance | Made available in DSpace on 2023-10-03T17:19:35Z (GMT). No. of bitstreams: 0 | en |
| dc.description.tableofcontents | 口試委員審定書………………………………………………………………………... #
致謝……………………………………………………………………………………… I 摘要……………………………………………………………………………………... II ABSTRACT…………………………………………………………………………. IV 目錄……………………………………………………………………………………. VI 圖目錄………………………………………………………………………...……….. IX 表目錄………………………………………………………………………………. XV 第一章 緒論……………………………………………………………………………. 1 第二章 基本理論………………………………………………………………………. 4 2.1 量子力學理論…………………………………………………………….. 4 2.1.1 量子力學(Quantum Mechanics)的發展介紹……………………... 4 2.1.1 薛丁格方程式(Schrödinger Equation) ……………………………. 5 2.1.2 波恩-奧本海默近似法(Born-Oppenheimer approximation)……… 7 2.2 分子軌域理論…………………………………………………………… 10 2.2.1 全初始法(Ab initio) ………………………………………………10 2.2.2 Hartree–Fock 近似法(Hartree–Fock approximation, HF)……….. 11 2.2.3 微擾理論(Møller-Plesset Perturbation Theory)………………..… 14 2.3 分子動力學................................................................................................ 18 2.3.1 基本原理…………………………….. ………………………….. 18 2.3.2 週期性邊界條件(Periodic boundary condition)............................. 20 2.3.3 徑向分佈函數(Radial Distribution Function, RDF)....................... 21 2.3.4 速度自相關函數(Velocity Autocorrelation Function, VAF)…….. 24 2.3.5 擴散係數(Diffusion Constant)…………………………………… 26 2.3.6 黏滯係數(Viscosity Coefficient)…………………………………. 27 第三章 計算方法與細節………………………………………………………........... 28 3.1 二聚體之量子化學計算方法…………………………………………… 29 3.1.1 單體結構最佳化計算……………………………………………. 29 3.1.2 二聚體能量計算…………………………………………………. 30 3.2 二聚體間勢能曲線擬合方法…………………………………………… 34 3.3 分子動力學計算方法…………………………………………………… 37 第四章 模擬與計算結果……………………………………………………………... 38 4.1 MP2之量子化學計算結果……………………………………………… 39 4.1.1 一氯甲烷二聚體構型勢能曲線計算……………………………. 39 4.1.2 二氯甲烷二聚體構型勢能曲線計算……………………………. 41 4.1.3 三氯甲烷二聚體構型勢能曲線計算……………………………. 43 4.1.4 四氯甲烷二聚體構型勢能曲線計算……………………………. 45 4.1.5 甲烷二聚體構型勢能曲線計算…………………………………. 47 4.2 氯化甲烷二聚體SAPT之能量分析結果……………………………… 49 4.2.1 SAPT的基本介紹…………………………………………………49 4.2.2 一氯甲烷的SAPT2+3能量分析結果…………………………... 50 4.2.3 二氯甲烷的SAPT2+3能量分析結果…………………………... 52 4.2.4 三氯甲烷的SAPT2+3能量分析結果…………………………... 54 4.2.5 四氯甲烷的SAPT2+3能量分析結果…………………………... 56 4.2.6 甲烷的SAPT2+3能量分析結果…………………………........... 58 4.3 氯化甲烷二聚體之勢能曲線擬合結果……………………………….... 60 4.4 分子動力學模擬結果…………………………………………………… 78 4.4.1 一氯甲烷徑向分佈函數之模擬結果…………………………… 79 4.4.2 二氯甲烷徑向分佈函數之模擬結果…………………………… 82 4.4.3 三氯甲烷徑向分佈函數之模擬結果…………………………… 85 4.4.4 四氯甲烷徑向分佈函數之模擬結果…………………………… 88 4.4.5 甲烷徑向分佈函數之模擬結果………………………………… 90 4.4.6 速度自相關函數(Velocity autocorrelation function)之模擬結果.. 92 4.4.7 擴散係數(Diffusion coefficient)之模擬結果……………………. 96 4.4.8 剪力黏滯係數(Shear viscosity coefficient)之模擬結果………… 99 4.4.9 空間分布函數(Spatial Distribution Functions)之模擬結果…… 102 4.4.10 方向相關函數(Orientational Correlation Functions)模擬結果.. 110 4.4.11 三氯甲烷局部結構實驗理論探討…………………………… 121 第五章 結論與未來展望……………………………………………………………. 123 5.1 量子化學SAPT2+3能量計算結論…………………………………… 123 5.2 分子動力學模擬結論………………………………………………… 124 5.3 未來展望……………………………………………………………… 126 參考文獻…………………………………………………………………………….. 127 附錄A………………………………………………………………………………... 134 附錄B………………………………………………………………………………... 136 附錄C………………………………………………………………………………... 138 附錄D………………………………………………………………………………... 139 | - |
| dc.language.iso | zh_TW | - |
| dc.subject | Gaussian09軟件 | zh_TW |
| dc.subject | 分子動力學模擬 | zh_TW |
| dc.subject | 方向相關函數 | zh_TW |
| dc.subject | 空間分布函數 | zh_TW |
| dc.subject | 自洽理論 | zh_TW |
| dc.subject | 微擾理論 | zh_TW |
| dc.subject | 徑向分布函數 | zh_TW |
| dc.subject | 氯化甲烷 | zh_TW |
| dc.subject | 四氯甲烷 | zh_TW |
| dc.subject | 三氯甲烷 | zh_TW |
| dc.subject | 二氯甲烷 | zh_TW |
| dc.subject | 一氯甲烷 | zh_TW |
| dc.subject | 甲烷 | zh_TW |
| dc.subject | 速度自相關函數 | zh_TW |
| dc.subject | 擴散係數 | zh_TW |
| dc.subject | 二聚體構型 | zh_TW |
| dc.subject | 黏滯係數 | zh_TW |
| dc.subject | SAPT | zh_TW |
| dc.subject | Gaussian09 software | en |
| dc.subject | methane | en |
| dc.subject | chloromethane | en |
| dc.subject | dichloromethane | en |
| dc.subject | chloroform | en |
| dc.subject | tetrachloromethane | en |
| dc.subject | chlorinated methanes | en |
| dc.subject | dimer structure | en |
| dc.subject | molecular dynamics simulation | en |
| dc.subject | self-consistent theory | en |
| dc.subject | perturbation theory | en |
| dc.subject | radial distribution function | en |
| dc.subject | velocity autocorrelation function | en |
| dc.subject | diffusion constant | en |
| dc.subject | viscosity | en |
| dc.subject | spatial distribution function | en |
| dc.subject | orientational correlation function | en |
| dc.subject | SAPT | en |
| dc.title | 利用第一原理進行分子動力學模擬探討氯化甲烷二聚體分子組成之結構 | zh_TW |
| dc.title | Using Ab-initio Method and Molecular Dynamics Simulations to Explore the Structure of Chlorinated Methanes Dimer Molecules | en |
| dc.type | Thesis | - |
| dc.date.schoolyear | 111-2 | - |
| dc.description.degree | 碩士 | - |
| dc.contributor.oralexamcommittee | 周佳靚;蔡政達;江志強;李皇德 | zh_TW |
| dc.contributor.oralexamcommittee | Chia-Ching Chou;Jeng-Da Chai;Jyh-Chiang Jiang;Huang-Te Li | en |
| dc.subject.keyword | 甲烷,一氯甲烷,二氯甲烷,三氯甲烷,四氯甲烷,氯化甲烷,二聚體構型,分子動力學模擬,自洽理論,微擾理論,徑向分布函數,速度自相關函數,擴散係數,黏滯係數,空間分布函數,方向相關函數,SAPT,Gaussian09軟件, | zh_TW |
| dc.subject.keyword | methane,chloromethane,dichloromethane,chloroform,tetrachloromethane,chlorinated methanes,dimer structure,molecular dynamics simulation,self-consistent theory,perturbation theory,radial distribution function,velocity autocorrelation function,diffusion constant,viscosity,spatial distribution function,orientational correlation function,SAPT,Gaussian09 software, | en |
| dc.relation.page | 139 | - |
| dc.identifier.doi | 10.6342/NTU202301065 | - |
| dc.rights.note | 未授權 | - |
| dc.date.accepted | 2023-07-25 | - |
| dc.contributor.author-college | 工學院 | - |
| dc.contributor.author-dept | 應用力學研究所 | - |
| 顯示於系所單位： | 應用力學研究所 | |
文件中的檔案：
| 檔案 | 大小 | 格式 | |
|---|---|---|---|
| ntu-111-2.pdf 未授權公開取用 | 11.99 MB | Adobe PDF |
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