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Molecules 2017, 22(1), 8; doi:10.3390/molecules22010008

Solvation Dynamics of CO2(g) by Monoethanolamine at the Gas–Liquid Interface: A Molecular Mechanics Approach

Department of Chemistry, National Taiwan Normal University, Taipei 11677, Taiwan
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Author to whom correspondence should be addressed.
Academic Editor: Steve Scheiner
Received: 26 October 2016 / Revised: 14 December 2016 / Accepted: 19 December 2016 / Published: 23 December 2016
(This article belongs to the Special Issue Intramolecular Hydrogen Bonding 2017)
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Abstract

A classical force field approach was used to characterize the solvation dynamics of high-density CO2(g) by monoethanolamine (MEA) at the air–liquid interface. Intra- and intermolecular CO2 and MEA potentials were parameterized according to the energetics calculated at the MP2 and BLYP-D2 levels of theory. The thermodynamic properties of CO2 and MEA, such as heat capacity and melting point, were consistently predicted using this classical potential. An approximate interfacial simulation for CO2(g)/MEA(l) was performed to monitor the depletion of the CO2(g) phase, which was influenced by amino and hydroxyl groups of MEA. There are more intramolecular hydrogen bond interactions notably identified in the interfacial simulation than the case of bulk MEA(l) simulation. The hydroxyl group of MEA was found to more actively approach CO2 and overpower the amino group to interact with CO2 at the air–liquid interface. With artificially reducing the dipole moment of the hydroxyl group, CO2–amino group interaction was enhanced and suppressed CO2(g) depletion. The hydroxyl group of MEA was concluded to play dual but contradictory roles for CO2 capture. View Full-Text
Keywords: CO2 capture; alcoholamine; molecular mechanics; interface; dynamics CO2 capture; alcoholamine; molecular mechanics; interface; dynamics
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Huang, I.-S.; Li, J.-J.; Tsai, M.-K. Solvation Dynamics of CO2(g) by Monoethanolamine at the Gas–Liquid Interface: A Molecular Mechanics Approach. Molecules 2017, 22, 8.

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