Industrial & Engineering Chemistry Research | VOL. 59

Molecular Dynamics Simulations To Capture Nucleation and Growth of Particulates in Ethanolamine-Based Post-Combustion CO2 Capture Columns

Publication Date Jan 28, 2020


Ethanolamines have traditionally been used for capturing CO2 in a post-combustion carbon capture column. However, use of ethanolamines, due to their high volatility and solvent losses, is not sustainable. One of the ways in which the solvent loss occurs is in the form of aerosols from the top of the column. The mechanism, rate of nucleation, growth rate, and interaction leading to the formation of aerosols, although essential for better process design, remain obscure. Using molecular dynamics simulations, we herein, analyze formation of aerosols in columns based on aqueous monoethanolamine (MEA), aqueous methyldiethanolamine (MDEA) and their mixtures, using reference, pilot-scale, and industrial-scale data. In particular, the nucleation rate and cluster growth analysis were performed for five different cases. The results show CO2 concentration had a strong influence on rate of aerosol formation, a factor that can be easily controlled for better process design. Moreover, the interactions within the formed...

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Molecular Dynamics Simulations
Capture Column
Aqueous Methyldiethanolamine
Process Design
Aqueous Monoethanolamine
Solvent Loss

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