{rfName}
Th

Indexed in

License and Use

Icono OpenAccess

Citations

36

Altmetrics

Analysis of institutional authors

Martin Conde, MariaAuthor

Share

December 19, 2024
Publications
>
Article
Sí

Three-phase equilibria of hydrates from computer simulation. II. Finite-size effects in the carbon dioxide hydrate

Publicated to: JOURNAL OF CHEMICAL PHYSICS. 160 (16): 164722- - 2024-04-28 160(16), DOI: 10.1063/5.0201306

Authors:

Algaba, J; Blazquez, S; Feria, E; Miguez, JM; Conde, MM; Blas, FJ
[+]

Affiliations

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

Abstract

In this work, the effects of finite size on the determination of the three-phase coexistence temperature (T-3) of the carbon dioxide (CO2) hydrate have been studied by molecular dynamic simulations and using the direct coexistence technique. According to this technique, the three phases involved (hydrate-aqueous solution-liquid CO2) are placed together in the same simulation box. By varying the number of molecules of each phase, it is possible to analyze the effect of simulation size and stoichiometry on the T-3 determination. In this work, we have determined the T-3 value at 8 different pressures (from 100 to 6000 bar) and using 6 different simulation boxes with different numbers of molecules and sizes. In two of these configurations, the ratio of the number of water and CO2 molecules in the aqueous solution and the liquid CO2 phase is the same as in the hydrate (stoichiometric configuration). In both stoichiometric configurations, the formation of a liquid drop of CO2 in the aqueous phase is observed. This drop, which has a cylindrical geometry, increases the amount of CO2 available in the aqueous solution and can in some cases lead to the crystallization of the hydrate at temperatures above T-3, overestimating the T-3 value obtained from direct coexistence simulations. The simulation results obtained for the CO2 hydrate confirm the sensitivity of T-3 depending on the size and composition of the system, explaining the discrepancies observed in the original work by M & iacute;guez et al. [J. Chem Phys. 142, 124505 (2015)]. Non-stoichiometric configurations with larger unit cells show a convergence of T-3 values, suggesting that finite-size effects for these system sizes, regardless of drop formation, can be safely neglected. The results obtained in this work highlight that the choice of a correct initial configuration is essential to accurately estimate the three-phase coexistence temperature of hydrates by direct coexistence simulations.
[+]

Keywords

Aqueous solutionArticleCaptureCarbon dioxideCarbon dioxide hydratesCoexistenceComputer simulationControlled studyCrystallizationCylinders (shapes)Different pressuresDissociationDropsDynamics simulationFinite sizeFinite size effectGeometryHydratesHydrationLiquidMethane hydrateMolecular dynamicsMoleculesNucleationOf-the-artPhase co-existencePhase equilibriaPhase-equilibriaPressureProspectsSimulationSimulation boxesStoichiometryTemperatureThree phaseThree phasisThree-phase equilibriaWater

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal JOURNAL OF CHEMICAL PHYSICS due to its progression and the good impact it has achieved in recent years, according to the agency Scopus (SJR), it has become a reference in its field. In the year of publication of the work, 2024 there are still no calculated indicators, but in 2023, it was in position , thus managing to position itself as a Q1 (Primer Cuartil), in the category Physics and Astronomy (Miscellaneous).

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 2026-04-25:

  • WoS: 17
  • Scopus: 17
[+]

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 2026-04-25:

  • 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: 10.
  • 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: 5.
  • The number of mentions on the social network X (formerly Twitter): 7 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: https://oa.upm.es/92522/

As a result of the publication of the work in the institutional repository, statistical usage data has been obtained that reflects its impact. In terms of dissemination, we can state that, as of

  • Views: 33
  • Downloads: 34
[+]

Leadership analysis of institutional authors

the author responsible for correspondence tasks has been Conde, MM.

[+]