Molecular dynamics simulations of aqueous solutions of ethanolamines

Roberto López-Rendón, Marco A. Mora, José Alejandre, Mark Tuckerman

Research output: Contribution to journalArticle

Abstract

We report on molecular dynamics simulations performed at constant temperature and pressure to study ethanolamines as pure components and in aqueous solutions. A new geometric integration algorithm that preserves the correct phase space volume is employed to study molecules having up to three ethanol chains. The most stable geometry, rotational barriers, and atomic charges were obtained by ab initio calculations in the gas phase. The calculated dipole moments agree well with available experimental data. The most stable conformation, due to intramolecular hydrogen bonding interactions, has a ringlike structure in one of the ethanol chains, leading to high molecular stability. All molecular dynamics simulations were performed in the liquid phase. The interaction parameters are the same for the atoms in the ethanol chains, reducing the number of variables in the potential model. Intermolecular hydrogen bonding is also analyzed, and it is shown that water associates at low water mole fractions. The force field reproduced (within 1%) the experimental liquid densities at different temperatures of pure components and aqueous solutions at 313 K. The excess and partial molar volumes are analyzed as a function of ethanolamine concentration.

Original languageEnglish (US)
Pages (from-to)14652-14658
Number of pages7
JournalJournal of Physical Chemistry B
Volume110
Issue number30
DOIs
StatePublished - Aug 3 2006

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Ethanolamines
Molecular dynamics
Ethanol
ethyl alcohol
molecular dynamics
aqueous solutions
Hydrogen bonds
Computer simulation
Density of liquids
Ethanolamine
Water
simulation
Dipole moment
hydrogen
Density (specific gravity)
water
field theory (physics)
Conformations
liquid phases
dipole moments

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Molecular dynamics simulations of aqueous solutions of ethanolamines. / López-Rendón, Roberto; Mora, Marco A.; Alejandre, José; Tuckerman, Mark.

In: Journal of Physical Chemistry B, Vol. 110, No. 30, 03.08.2006, p. 14652-14658.

Research output: Contribution to journalArticle

López-Rendón, Roberto ; Mora, Marco A. ; Alejandre, José ; Tuckerman, Mark. / Molecular dynamics simulations of aqueous solutions of ethanolamines. In: Journal of Physical Chemistry B. 2006 ; Vol. 110, No. 30. pp. 14652-14658.
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