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研究生: 徐郁潔
論文名稱: 以密度泛函為基礎設計分子力學參數:探討MEA和CO2之間的化學吸附
Designing force field parameters based upon Density Functional Theory for CO2 capture by monoethanolamine
指導教授: 蔡明剛
學位類別: 碩士
Master
系所名稱: 化學系
Department of Chemistry
論文出版年: 2015
畢業學年度: 103
語文別: 中文
論文頁數: 56
中文關鍵詞: CO2MEA
英文關鍵詞: carban dioxide, monoethanolamine
論文種類: 學術論文
相關次數: 點閱:114下載:16
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  • 由於溫室效應有關CO2的研究一直是很熱門的主題,當前CO2的減量是很重要的,其中不論選擇儲存CO2或利用CO2都需要捕捉CO2這一步驟,在研究上或工業上都已經有很多捕捉CO2的方法在使用,其中單乙醇胺(MEA)是很普遍用於CO2的捕捉上,所以我們想了解CO2和單乙醇胺(MEA)之間的反應關係,並希望能找出MEA在吸附CO2時的結構。
    我們會利用2種不同理論背景的軟體做計算;一種是計算方法以密度泛函理論(DFT)為主的Gaussian 09,另一種是計算分法以分子力學為主的Tinker,然後以Gaussian結果為標準,嘗試把Tinker的計算結果對Gaussian做誤差比較,再藉由調整其力場參數的方式使Tinker計算獲得的誤差能夠減少,讓其結果能與Gaussian相似。

    Because of the greenhouse effect, Carban dioxide research has been very popular topic. CO2 reduction is very important, whichever you choose to store CO2 or use CO2 both require to capture CO2. In research or industrial was already used many ways to capture CO2, Monoethanolamine (MEA) is very commonly used on capture CO2. So we want to know reaction relationship between CO2 and MEA.
    We used two different theoretical background’s software to do calculation. One is Gaussian 09, which is used Density Functional Theory (DFT) to do calculation. Another one is Tinker, which is used Molecular Mechanics way to do calculation. Use Gaussian results as a standard and take Tinker calculation’s results to compare with Gaussian. Then do error values between Gaussian and Tinker. Subsequently we want to obtain reduction of error value by adjust force filed parameter. Let Tinker results can be similar to Gaussian results.

    圖目錄 II 表格目錄 III 中文摘要 1 Abstract 2 第一章 導論 3 1-1 前言 3 1-2 減少二氧化碳的策略 4 1-3 研究目標 5 第二章 計算原理 7 2-1 量子力學 7 2-2 計算化學的理論及方法 8 2-2-2 第一原理方法(ab initio methods) 9 2-2-3 半經驗法(Semi-Empirical) 9 2-2-4 密度泛函理論(Density Functional Theory) 10 2-2-5 基底函數(Basis Sets) 11 2-3 計算方法 15 2-3-1 幾何優化(Geometry optimization) 15 2-3-2 單點能量(Single point energy) 17 2-4 本論文使用的計算方法 17 第三章 結果與討論 18 3-1 CO2和MEA之Gaussian 09計算 18 3-2 CO2和MEA之Tinker計算 21 3-2-1 Case 1: 電勢能(C-N) 21 3-2-2 Case 2:電勢能(C-N、C-O) 30 3-2-3 Case 3:電勢能(C-N、N-O) 37 3-2-4 Case 4:電勢能(C-N、C-O、N-O) 43 第四章 結論 51 參考文獻 52

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