Confinement Effects on Carbon Dioxide Methanation: A Novel Mechanism for Abiotic Methane Formation

dc.contributor.authorLe, Thu
dc.contributor.authorStriolo, Alberto
dc.contributor.authorTurner, C. Heath
dc.contributor.authorCole, David R.
dc.contributor.otherUniversity of London
dc.contributor.otherUniversity College London
dc.contributor.otherUniversity of Alabama Tuscaloosa
dc.contributor.otherOhio State University
dc.date.accessioned2023-09-28T19:11:43Z
dc.date.available2023-09-28T19:11:43Z
dc.date.issued2017
dc.description.abstractAn important scientific debate focuses on the possibility of abiotic synthesis of hydrocarbons during oceanic crust-seawater interactions. While on-site measurements near hydrothermal vents support this possibility, laboratory studies have provided data that are in some cases contradictory. At conditions relevant for sub-surface environments it has been shown that classic thermodynamics favour the production of CO2 from CH4, while abiotic methane synthesis would require the opposite. However, confinement effects are known to alter reaction equilibria. This report shows that indeed thermodynamic equilibrium can be shifted towards methane production, suggesting that thermal hydrocarbon synthesis near hydrothermal vents and deeper in the magma-hydrothermal system is possible. We report reactive ensemble Monte Carlo simulations for the CO2 methanation reaction. We compare the predicted equilibrium composition in the bulk gaseous phase to that expected in the presence of confinement. In the bulk phase we obtain excellent agreement with classic thermodynamic expectations. When the reactants can exchange between bulk and a confined phase our results show strong dependency of the reaction equilibrium conversions, XCO2, on nanopore size, nanopore chemistry, and nanopore morphology. Some physical conditions that could shift significantly the equilibrium composition of the reactive system with respect to bulk observations are discussed.en_US
dc.format.mediumelectronic
dc.format.mimetypeapplication/pdf
dc.identifier.citationLe, T., Striolo, A., Turner, C. H., & Cole, D. R. (2017). Confinement Effects on Carbon Dioxide Methanation: A Novel Mechanism for Abiotic Methane Formation. In Scientific Reports (Vol. 7, Issue 1). Springer Science and Business Media LLC. https://doi.org/10.1038/s41598-017-09445-1
dc.identifier.doi10.1038/s41598-017-09445-1
dc.identifier.urihttps://ir.ua.edu/handle/123456789/11024
dc.languageEnglish
dc.language.isoen_US
dc.publisherNature Portfolio
dc.rights.licenseAttribution 4.0 International (CC BY 4.0)
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectMID-ATLANTIC RIDGE
dc.subjectCHEMICAL-REACTION EQUILIBRIA
dc.subjectMOLECULAR-DYNAMICS SIMULATION
dc.subjectPERCUS-YEVICK APPROXIMATION
dc.subjectMONTE-CARLO-SIMULATION
dc.subjectHYDROTHERMAL FLUIDS
dc.subjectPHASE-EQUILIBRIA
dc.subjectVENT FLUIDS
dc.subjectTHERMODYNAMIC PROPERTIES
dc.subjectCOMPUTER-SIMULATION
dc.subjectMultidisciplinary Sciences
dc.titleConfinement Effects on Carbon Dioxide Methanation: A Novel Mechanism for Abiotic Methane Formationen_US
dc.typeArticle
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