Abstract：
In this work, we studied aqueous solutions of monoethanolamine (MEA), which are widely used to remove CO2 from flue and oil gases. This study combined experimental and theoretical methods of vibrational spectroscopy, using high-temperature infrared spectroscopy, quantum-chemical calculations of theoretical vibrational spectra, and structural electronic and energy characteristics of model structures. MEA has a propensity to form associations between various compositions and structures with water molecules, as well as those composed solely of water molecules. The structural and energy characteristics of such associates were analyzed in terms of their ability to interact and retain carbon dioxide. The influence of elevated temperatures and concentration of aqueous MEA solution on change in the structure of associates has also been investigated. An analysis of theoretical and experimental vibrational spectra allowed us to examine the IR spectra of MEA solutions, and identify the bands responsible for the formation of associates that would sorb CO2 well, but would delay its desorption from the solution.
摘要：
在这项工作中,我们研究了单乙醇胺(MEA)的水溶液，广泛用于从烟气和油气中去除CO2。本研究结合了振动光谱学的实验和理论方法,使用高温红外光谱，理论振动光谱的量子化学计算，以及模型结构的结构电子和能量特性。MEA倾向于与水分子形成各种组合物和结构之间的关联，以及那些完全由水分子组成的。根据其相互作用和保留二氧化碳的能力，分析了此类缔合物的结构和能量特征。还研究了高温和MEA水溶液浓度对缔合物结构变化的影响。对理论和实验振动光谱的分析使我们能够检查MEA溶液的IR光谱，并确定负责形成能很好地吸收二氧化碳的缔合物的条带，但会延迟它从溶液中的解吸。
