Design of novel alkanolamines for carbon dioxide absorption

Abstract

Global warming from increasing atmospheric carbon dioxide is one of the most serious issues facing us today. We need to develop new technologies for resolving this problem. Although carbon dioxide capture and storage (CCS) is a promising solution for this problem, total cost should be reduced for practical realization In particular, cost of separation and recovery dominate a large part of total cost, development of more effective absorbing liquid is desired. The object of this study is to propose novel structures of alkanol amine for chemical absorption process of carbon dioxide. We used group contribution method to form explanatory variables, and constructed regression models for absorption rate and heat of reaction using PLS and SVR method. As a result, predictive SVR models were obtained for both objective variables. The R squared values and Q squared values are 0.828 and 0.646 for absorption rate, 0.813 and 0.578 for heat of reaction, respectively. Then, we carried out exhaustive search to find novel alkanol amines by changing the number of fragment systematically. As a result, we could obtain various candidates which may have more useful properties for absorption of carbon dioxide.