Autor segons l'article: Allan D. Mackie; Gustavo A. Orozco; Veronique Lachet
Departament: Enginyeria Química
Autor/s de la URV: MACKIE, ALLAN DONALD; Gustavo A. Orozco; Veronique Lachet
Paraules clau: carbon dioxide Chemical analysis greenhouse gases
Resum: 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.
Grup de recerca: Molecular simulation I: Complex Systems
Àrees temàtiques: Enginyeria química Ingeniería química Chemical engineering
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 1520-6106
Identificador de l'autor: 0000-0002-1819-7820; 0000-0002-4524-1540; n/a
Data d'alta del registre: 2017-01-19
Pàgina final: 13143
Volum de revista: 120
Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
Enllaç font original: https://pubs.acs.org/doi/10.1021/acs.jpcb.6b09819
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI de l'article: 10.1021/acs.jpcb.6b09819
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2016
Pàgina inicial: 13136
Tipus de publicació: Article Artículo Article
Repositori URV