Articles producció científica> Enginyeria Química

Physical Absorption of Green House Gases in Amines: The Influence of Functionality, Structure, and Cross-Interactions

  • Identification data

    Identifier: imarina:5130670
    Authors:
    Orozco, Gustavo ALachet, VeroniqueMackie, Allan D
    Abstract:
    Monte Carlo simulations were performed in the isothermal-isobaric ensemble (NPT) to calculate the Henry constants of methane (CH4), nitrous oxide (N2O), and carbon dioxide (CO2) in pure H2O, amines, and alkanolamines using the classical Lorentz-Berthelot combining rules (L-B). The Henry constants of N2O and CO2 in water are highly overestimated and motivated us to propose a new set of unlike interactions. Contrarily, the Henry constant of N2O in MEA is underestimated by around 40%, and again, a new reoptimized cross unlike parameter is able to reproduce the constant to within 10%. An analysis is given of the relationship between the physical absorption of these gases and the chemical structure or functionality of 12 molecules including amines and alkanolamines using the anisotropic united atom intermolecular potential (AUA4). Finally, the solubility of N2O in an aqueous solution of monoethanolamine (MEA) at 30% (wt) was also studied. A Henry constant within 7% of the experimental value was found by using the reoptimized parameters along with L-B to account for the MEA + H2O unlike interactions. This very good agreement without additional adjustments for the MEA + H2O system may be attributed to the good excess properties predictions found in previous works for the binary mixture (MEA + H2O). However, further work, including additional alkanolamines in aqueous solutions at several concentrations, is required to verify this particular point.
  • Others:

    Author, as appears in the article.: Orozco, Gustavo A; Lachet, Veronique; Mackie, Allan D
    Department: Enginyeria Química
    URV's Author/s: Mackie Walker, Allan Donald
    Keywords: Greenhouse gases Chemical analysis Carbon dioxide
    Abstract: Monte Carlo simulations were performed in the isothermal-isobaric ensemble (NPT) to calculate the Henry constants of methane (CH4), nitrous oxide (N2O), and carbon dioxide (CO2) in pure H2O, amines, and alkanolamines using the classical Lorentz-Berthelot combining rules (L-B). The Henry constants of N2O and CO2 in water are highly overestimated and motivated us to propose a new set of unlike interactions. Contrarily, the Henry constant of N2O in MEA is underestimated by around 40%, and again, a new reoptimized cross unlike parameter is able to reproduce the constant to within 10%. An analysis is given of the relationship between the physical absorption of these gases and the chemical structure or functionality of 12 molecules including amines and alkanolamines using the anisotropic united atom intermolecular potential (AUA4). Finally, the solubility of N2O in an aqueous solution of monoethanolamine (MEA) at 30% (wt) was also studied. A Henry constant within 7% of the experimental value was found by using the reoptimized parameters along with L-B to account for the MEA + H2O unlike interactions. This very good agreement without additional adjustments for the MEA + H2O system may be attributed to the good excess properties predictions found in previous works for the binary mixture (MEA + H2O). However, further work, including additional alkanolamines in aqueous solutions at several concentrations, is required to verify this particular point.
    Thematic Areas: Surfaces, coatings and films Química Physical and theoretical chemistry Medicine (miscellaneous) Medicina veterinaria Medicina ii Medicina i Materials chemistry Materiais Interdisciplinar General medicine Farmacia Engenharias iv Engenharias iii Engenharias ii Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência de alimentos Chemistry, physical Biotecnología Biodiversidade Astronomia / física
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Author's mail: allan.mackie@urv.cat
    Author identifier: 0000-0002-1819-7820
    Record's date: 2024-10-12
    Papper version: info:eu-repo/semantics/acceptedVersion
    Link to the original source: https://pubs.acs.org/doi/10.1021/acs.jpcb.6b09819
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: Journal Of Physical Chemistry b. 120 (51): 13136-13143
    APA: Orozco, Gustavo A; Lachet, Veronique; Mackie, Allan D (2016). Physical Absorption of Green House Gases in Amines: The Influence of Functionality, Structure, and Cross-Interactions. Journal Of Physical Chemistry b, 120(51), 13136-13143. DOI: 10.1021/acs.jpcb.6b09819
    Article's DOI: 10.1021/acs.jpcb.6b09819
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2016
    Publication Type: Journal Publications
  • Keywords:

    Chemistry, Physical,Materials Chemistry,Medicine (Miscellaneous),Physical and Theoretical Chemistry,Surfaces, Coatings and Films
    Greenhouse gases
    Chemical analysis
    Carbon dioxide
    Surfaces, coatings and films
    Química
    Physical and theoretical chemistry
    Medicine (miscellaneous)
    Medicina veterinaria
    Medicina ii
    Medicina i
    Materials chemistry
    Materiais
    Interdisciplinar
    General medicine
    Farmacia
    Engenharias iv
    Engenharias iii
    Engenharias ii
    Ciências biológicas iii
    Ciências biológicas ii
    Ciências biológicas i
    Ciências ambientais
    Ciências agrárias i
    Ciência de alimentos
    Chemistry, physical
    Biotecnología
    Biodiversidade
    Astronomia / física
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