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Martin Conde, MariaAuthor

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April 11, 2024
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Solubility of CO2 in salty water: adsorption, interfacial tension and salting out effect

Publicated to:Molecular Physics. 122 (21-22): - 2024-11-16 122(21-22), DOI: 10.1080/00268976.2024.2306242

Authors: Blazquez, S; Conde, MM; Vega, C

Affiliations

Univ Complutense Madrid, Fac Ciencias Quim, Dept Quim Fis - Author
Univ Complutense Madrid, Fac Ciencias Quim, Dept Quim Fis 1 - Author
Univ Politecn Madrid, Escuela Tecn Super Ingn Ind, Dept Ingn Quim Ind & Medio Ambiente - Author

Abstract

In this work, we performed Molecular Dynamics simulations to investigate the solubility of CO2 in both pure water and NaCl aqueous solutions, employing various force fields for water and NaCl. We first focussed on the solubility of CO2 in TIP4P/2005 and TIP4P/Ice water models. We found that it was necessary to apply positive deviations to the energetic Lorentz-Berthelot combining rules for the cross interactions of water and CO2 in both models to accurately replicate the experimental solubility of the gas. Then we found a negative adsorption of ions at the NaCl solution- CO2 interface. We also observed an increase of the interfacial tensions of the system when adding salt which is related with the observed negative adsorption of the ions at the interface. Furthermore, we found that unit charge models tend to highly overestimate the change in the interfacial tension compared to scaled charge models. Finally, we also explored the salting out effect of CO2 using different force fields for NaCl. Our findings indicate that unit charge force fields significantly overestimate the salting out effect of CO2 while the scaled charge model Madrid-2019 accurately reproduces the experimental salting out effect of CO2 in NaCl solutions. [Graphics] .

Keywords

Adsorption of ionsCarbon-dioxideComputer-simulationIon adsorptionLinear constraint solverMolecular dynamics simulationsMolecular-dynamics simulationsPhase-equilibriaPotential modelSalting out effectScaled chargesSurface-tensionTemperature-dependenceVapor-liquid-equilibria

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal Molecular Physics, and although the journal is classified in the quartile Q3 (Agencia WoS (JCR)), its regional focus and specialization in Chemistry, Physical, give it significant recognition in a specific niche of scientific knowledge at an international level.

Independientemente del impacto esperado determinado por el canal de difusión, es importante destacar el impacto real observado de la propia aportación.

Según las diferentes agencias de indexación, el número de citas acumuladas por esta publicación hasta la fecha 2025-07-08:

  • Scopus: 4

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-07-08:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 7.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 9 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 1.5.
  • The number of mentions on the social network X (formerly Twitter): 2 (Altmetric).