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
Abstract
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.
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.
Description
Keywords
CO2, MEA, carban dioxide, monoethanolamine