Transport properties of mixtures of acid gases with aqueous monoethanolamine solutions: A molecular dynamics study

H. Mert Polat, Frédérick de Meyer, Céline Houriez, Christophe Coquelet, Othonas A. Moultos, Thijs J.H. Vlugt*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

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Abstract

We investigated the effect of temperature and monoethanolamine (MEA) concentration on the self-diffusivity of acid gases, CO2, and H2S in aqueous MEA solutions. For this purpose, we computed densities of pure MEA and 30 wt% MEA/water solutions while scaling the LJ energy (ϵ) parameter and point charges of MEA. Results show that with a scaling factor of 0.80 applied to the point charges of MEA, computed densities agree well with the experimental ones from literature. This was tested by computing viscosities and the self-diffusivity of pure MEA and 30 wt% MEA/water solutions and comparing these with experiments. We showed that the scaling factor of 0.80 also works well for predicting transport properties of MEA/water solutions. Finally, we computed self-diffusivities of infinitely diluted CO2 and H2S for temperatures ranging from 293–353 K and MEA concentrations of 10–50 wt%. Our results show that the self-diffusivity of both acid gases depends significantly on the temperature and MEA concentration in the solution. The results of this study will contribute to the development of more efficient acid gas treatment processes.

Original languageEnglish
Article number113587
Number of pages8
JournalFluid Phase Equilibria
Volume564
DOIs
Publication statusPublished - 2023

Keywords

  • Carbon dioxide
  • Diffusion
  • Hydrogen sulfide
  • Molecular simulation
  • Transport properties

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