The crystallization process of methane hydrates in a confined geometry resembling seabed porous silica sedimentary conditions has been studied using molecular dynamics simulations. With this objective in mind, a fully atomistic quartz silica slit pore has been designed, and the temperature stability of a methane hydrate crystalline seed in the presence of water and guest molecule methane has been analyzed. NaCl ion pairs have been added in different concentrations, simulating salinity conditions up to values higher than average oceanic conditions. The structure obtained when the hydrate crystallizes inside the pore is discussed, paying special attention to the presence of ionic doping inside the hydrate and the subsequent induced structural distortion. The shift in the hydrate stability conditions due to the increasing water salinity is discussed and compared with the case of unconfined hydrate, concluding that the influence of the confinement geometry and pore hydrophilicity produces a larger deviation in the confined hydrate phase equilibria.
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14 April 2024
Research Article|
April 09 2024
Modeling oceanic sedimentary methane hydrate growth through molecular dynamics simulation
Special Collection:
Porous Solids for Energy Applications
Ángel M. Fernández-Fernández;
Ángel M. Fernández-Fernández
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Validation, Visualization, Writing – original draft, Writing – review & editing)
1
Dpto. de Física Aplicada, Univ. de Vigo
, Vigo 36310, Spain
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Álvaro Bárcena;
Álvaro Bárcena
(Data curation, Investigation, Software)
1
Dpto. de Física Aplicada, Univ. de Vigo
, Vigo 36310, Spain
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María M. Conde
;
María M. Conde
(Conceptualization, Formal analysis, Investigation, Methodology, Supervision, Validation, Writing – original draft, Writing – review & editing)
2
Dpto. de Ingeniería Química Industrial y Medio Ambiente, Escuela Técnica Superior de Ingenieros Industriales, Universidad Politécnica de Madrid
, Madrid 28006, Spain
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Germán Pérez-Sánchez
;
Germán Pérez-Sánchez
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Validation, Writing – original draft, Writing – review & editing)
3
Departamento de Química, CICECO, Universidade de Aveiro
, Aveiro, Portugal
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Martín Pérez-Rodríguez
;
Martín Pérez-Rodríguez
a)
(Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Supervision, Validation, Writing – original draft, Writing – review & editing)
4
Instituto de Química Física Blas Cabrera, CSIC
, E-28006 Madrid, Spain
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Manuel M. Piñeiro
(Conceptualization, Funding acquisition, Project administration, Supervision, Writing – original draft, Writing – review & editing)
1
Dpto. de Física Aplicada, Univ. de Vigo
, Vigo 36310, Spain
b)Author to whom correspondence should be addressed: mmpineiro@uvigo.es
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b)Author to whom correspondence should be addressed: mmpineiro@uvigo.es
a)
Also at: Modelización y Simulación de Materiales Nanoestructurados, Univ. de Vigo, Unidad Asociada al CSIC.
J. Chem. Phys. 160, 144107 (2024)
Article history
Received:
February 09 2024
Accepted:
March 23 2024
Citation
Ángel M. Fernández-Fernández, Álvaro Bárcena, María M. Conde, Germán Pérez-Sánchez, Martín Pérez-Rodríguez, Manuel M. Piñeiro; Modeling oceanic sedimentary methane hydrate growth through molecular dynamics simulation. J. Chem. Phys. 14 April 2024; 160 (14): 144107. https://doi.org/10.1063/5.0203116
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