A first-principle study of CO2 binding by monoethanolamine and mono-n-propanolamine solutions

Hsueh Chien Li, Ming-Kang Tsai

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Abstract: Monoethanolamine (MEA) and mono-n-propanolamine (MPA) molecules were investigated for CO2 binding using Density Functional Theory. MPA was predicted to bind CO2 better than MEA along the bimolecular and trimolecular pathways. The additional CH2 in MPA provided additional polarization to reduce the electrostatic repulsion for the charge-separated zwitterionic intermediates (ZW) as shown in the Polarizable Continuum Model calculations; also became more polar solvent to stabilize ZW. 25% and 50% CO2 loading at 400 K were studied by first-principle molecular dynamic simulations. With including the explicit solvation effect, CO2 in alcoholamines favored a reduced-hydrogen-bonding (HB) environment. The probability of identifying the HB precursors-(MEA)2 and (MPA)2 for the subsequent trimolecular pathway decreased. Moreover, higher CO2 uptake accompanied with more OH⋯N HB, and the lone pairs of N were blocked to CO2. Water also preferred to form intermolecular OH⋯N HB so that the accesses of CO2 were hindered.

Original languageEnglish
Article number9263
Pages (from-to)9-16
Number of pages8
JournalChemical Physics
Volume452
DOIs
Publication statusPublished - 2015 May 1

Fingerprint

Propanolamines
monoethanolamine (MEA)
Ethanolamine
Hydrogen bonds
hydrogen
Solvation
Density functional theory
solvation
Molecular dynamics
Electrostatics
Polarization
electrostatics
molecular dynamics
density functional theory
continuums
Molecules
Water
Computer simulation
polarization
water

Keywords

  • Alcoholamine
  • CO binding
  • Density Functional Theory
  • First-principle molecular dynamic simulation

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

A first-principle study of CO2 binding by monoethanolamine and mono-n-propanolamine solutions. / Li, Hsueh Chien; Tsai, Ming-Kang.

In: Chemical Physics, Vol. 452, 9263, 01.05.2015, p. 9-16.

Research output: Contribution to journalArticle

@article{b70316f836634d11ba3821f6f04eb13d,
title = "A first-principle study of CO2 binding by monoethanolamine and mono-n-propanolamine solutions",
abstract = "Abstract: Monoethanolamine (MEA) and mono-n-propanolamine (MPA) molecules were investigated for CO2 binding using Density Functional Theory. MPA was predicted to bind CO2 better than MEA along the bimolecular and trimolecular pathways. The additional CH2 in MPA provided additional polarization to reduce the electrostatic repulsion for the charge-separated zwitterionic intermediates (ZW) as shown in the Polarizable Continuum Model calculations; also became more polar solvent to stabilize ZW. 25{\%} and 50{\%} CO2 loading at 400 K were studied by first-principle molecular dynamic simulations. With including the explicit solvation effect, CO2 in alcoholamines favored a reduced-hydrogen-bonding (HB) environment. The probability of identifying the HB precursors-(MEA)2 and (MPA)2 for the subsequent trimolecular pathway decreased. Moreover, higher CO2 uptake accompanied with more OH⋯N HB, and the lone pairs of N were blocked to CO2. Water also preferred to form intermolecular OH⋯N HB so that the accesses of CO2 were hindered.",
keywords = "Alcoholamine, CO binding, Density Functional Theory, First-principle molecular dynamic simulation",
author = "Li, {Hsueh Chien} and Ming-Kang Tsai",
year = "2015",
month = "5",
day = "1",
doi = "10.1016/j.chemphys.2015.02.012",
language = "English",
volume = "452",
pages = "9--16",
journal = "Chemical Physics",
issn = "0301-0104",
publisher = "Elsevier",

}

TY - JOUR

T1 - A first-principle study of CO2 binding by monoethanolamine and mono-n-propanolamine solutions

AU - Li, Hsueh Chien

AU - Tsai, Ming-Kang

PY - 2015/5/1

Y1 - 2015/5/1

N2 - Abstract: Monoethanolamine (MEA) and mono-n-propanolamine (MPA) molecules were investigated for CO2 binding using Density Functional Theory. MPA was predicted to bind CO2 better than MEA along the bimolecular and trimolecular pathways. The additional CH2 in MPA provided additional polarization to reduce the electrostatic repulsion for the charge-separated zwitterionic intermediates (ZW) as shown in the Polarizable Continuum Model calculations; also became more polar solvent to stabilize ZW. 25% and 50% CO2 loading at 400 K were studied by first-principle molecular dynamic simulations. With including the explicit solvation effect, CO2 in alcoholamines favored a reduced-hydrogen-bonding (HB) environment. The probability of identifying the HB precursors-(MEA)2 and (MPA)2 for the subsequent trimolecular pathway decreased. Moreover, higher CO2 uptake accompanied with more OH⋯N HB, and the lone pairs of N were blocked to CO2. Water also preferred to form intermolecular OH⋯N HB so that the accesses of CO2 were hindered.

AB - Abstract: Monoethanolamine (MEA) and mono-n-propanolamine (MPA) molecules were investigated for CO2 binding using Density Functional Theory. MPA was predicted to bind CO2 better than MEA along the bimolecular and trimolecular pathways. The additional CH2 in MPA provided additional polarization to reduce the electrostatic repulsion for the charge-separated zwitterionic intermediates (ZW) as shown in the Polarizable Continuum Model calculations; also became more polar solvent to stabilize ZW. 25% and 50% CO2 loading at 400 K were studied by first-principle molecular dynamic simulations. With including the explicit solvation effect, CO2 in alcoholamines favored a reduced-hydrogen-bonding (HB) environment. The probability of identifying the HB precursors-(MEA)2 and (MPA)2 for the subsequent trimolecular pathway decreased. Moreover, higher CO2 uptake accompanied with more OH⋯N HB, and the lone pairs of N were blocked to CO2. Water also preferred to form intermolecular OH⋯N HB so that the accesses of CO2 were hindered.

KW - Alcoholamine

KW - CO binding

KW - Density Functional Theory

KW - First-principle molecular dynamic simulation

UR - http://www.scopus.com/inward/record.url?scp=84924407951&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84924407951&partnerID=8YFLogxK

U2 - 10.1016/j.chemphys.2015.02.012

DO - 10.1016/j.chemphys.2015.02.012

M3 - Article

AN - SCOPUS:84924407951

VL - 452

SP - 9

EP - 16

JO - Chemical Physics

JF - Chemical Physics

SN - 0301-0104

M1 - 9263

ER -