Articles producció científica> Enginyeria Química

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

  • Datos identificativos

    Identificador: imarina:5130670
    Handle: http://hdl.handle.net/20.500.11797/imarina5130670
  • Autores:

    Orozco, Gustavo A.
    Lachet, Veronique
    Mackie, Allan D.
  • Otros:

    Autor según el artículo: Orozco, Gustavo A.; Lachet, Veronique; Mackie, Allan D.;
    Departamento: Enginyeria Química
    Autor/es de la URV: Mackie Walker, Allan Donald
    Palabras clave: Carbon dioxide Chemical analysis Greenhouse gases
    Resumen: 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.
    Áreas temáticas: Astronomia / física Biodiversidade Biotecnología Chemistry, physical Ciência de alimentos Ciências agrárias i Ciências ambientais Ciências biológicas i Ciências biológicas ii Ciências biológicas iii Engenharias ii Engenharias iii Engenharias iv Farmacia General medicine Interdisciplinar Materiais Materials chemistry Medicina i Medicina ii Medicina veterinaria Medicine (miscellaneous) Physical and theoretical chemistry Química Surfaces, coatings and films
    Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
    Direcció de correo del autor: allan.mackie@urv.cat
    Identificador del autor: 0000-0002-1819-7820
    Fecha de alta del registro: 2023-11-27
    Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
    Enlace a la fuente original: https://pubs.acs.org/doi/10.1021/acs.jpcb.6b09819
    Referencia al articulo segun fuente origial: Journal Of Physical Chemistry b. 120 (51): 13136-13143
    Referencia de l'ítem segons les normes 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
    URL Documento de licencia: http://repositori.urv.cat/ca/proteccio-de-dades/
    DOI del artículo: 10.1021/acs.jpcb.6b09819
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2016
    Tipo de publicación: Journal Publications
  • Palabras clave:

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