Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study
Molecular dynamics simulations have been performed to determine the three-phase coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution and a methane gas phase. The direct coexistence technique is used following two approaches, one where the triple coexistence temper...
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ftunivpmadrid:oai:oa.upm.es:81264 2024-05-19T07:44:01+00:00 Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study Blazquez, Samuel Vega, C Martin Conde, Maria 2023-08-01 application/pdf https://oa.upm.es/81264/ eng eng E.T.S.I. Industriales (UPM) https://www.sciencedirect.com/science/article/pii/S0167732223008346?via%3Dihub info:eu-repo/grantAgreement/MINECO//PID2019-105898GB-C21 info:eu-repo/grantAgreement/MINECO//PID2019-105898GA-C22 info:eu-repo/grantAgreement/CAM//APOYO-JOVENES-01HQ1S-129-B5E4MM info:eu-repo/grantAgreement/UPM//ETSII-UPM20-PU01 info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molliq.2023.122031 https://oa.upm.es/81264/ https://creativecommons.org/licenses/by-nc-nd/3.0/es/ info:eu-repo/semantics/openAccess Journal of Molecular Liquids, ISSN 01677322, 2023-08-01, Vol. 383 Química info:eu-repo/semantics/article Artículo PeerReviewed 2023 ftunivpmadrid https://doi.org/10.1016/j.molliq.2023.122031 2024-04-23T23:36:40Z Molecular dynamics simulations have been performed to determine the three-phase coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution and a methane gas phase. The direct coexistence technique is used following two approaches, one where the triple coexistence temperature for a given NaCl concentration is narrow down and another where the concentration at a given temperature is equilibrated. In both approaches the results are consistent within the error bars. All simulations were carried out at 400 bar and the range of concentrations explored extends up to a molality of 4 m. TIP4P/2005 for water molecules and a simple Lennard-Jones interaction site for methane were used to simulate the system. Positive deviations from the Lorentz-Berthelot energetic rule have been applied between methane and water (i.e., increasing the attractive interaction between water and methane). Na+ and Cl− ions were described by using the Madrid-2019 scaled charge model. The role played by finite size effects in the calculation of the coexistence line was analyzed by studying a system with larger number of molecules at a given NaCl concentration. Overall, our simulations show that upon NaCl addition to the liquid water phase, a shift in the three-phase equilibrium line to lower temperatures is produced as occurs in the ice-NaCl(aq) system. The depression of the three-phase coexistence line obtained at different concentrations is in a very good agreement with the experimental results. Article in Journal/Newspaper Methane hydrate Archivo Digital UPM (Universidad Politécnica de Madrid) Journal of Molecular Liquids 383 122031 |
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Archivo Digital UPM (Universidad Politécnica de Madrid) |
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ftunivpmadrid |
language |
English |
topic |
Química |
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Química Blazquez, Samuel Vega, C Martin Conde, Maria Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study |
topic_facet |
Química |
description |
Molecular dynamics simulations have been performed to determine the three-phase coexistence temperature for a methane hydrate system in equilibrium with a NaCl solution and a methane gas phase. The direct coexistence technique is used following two approaches, one where the triple coexistence temperature for a given NaCl concentration is narrow down and another where the concentration at a given temperature is equilibrated. In both approaches the results are consistent within the error bars. All simulations were carried out at 400 bar and the range of concentrations explored extends up to a molality of 4 m. TIP4P/2005 for water molecules and a simple Lennard-Jones interaction site for methane were used to simulate the system. Positive deviations from the Lorentz-Berthelot energetic rule have been applied between methane and water (i.e., increasing the attractive interaction between water and methane). Na+ and Cl− ions were described by using the Madrid-2019 scaled charge model. The role played by finite size effects in the calculation of the coexistence line was analyzed by studying a system with larger number of molecules at a given NaCl concentration. Overall, our simulations show that upon NaCl addition to the liquid water phase, a shift in the three-phase equilibrium line to lower temperatures is produced as occurs in the ice-NaCl(aq) system. The depression of the three-phase coexistence line obtained at different concentrations is in a very good agreement with the experimental results. |
format |
Article in Journal/Newspaper |
author |
Blazquez, Samuel Vega, C Martin Conde, Maria |
author_facet |
Blazquez, Samuel Vega, C Martin Conde, Maria |
author_sort |
Blazquez, Samuel |
title |
Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study |
title_short |
Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study |
title_full |
Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study |
title_fullStr |
Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study |
title_full_unstemmed |
Three phase equilibria of the methane hydrate in NaCl solutions: A simulation study |
title_sort |
three phase equilibria of the methane hydrate in nacl solutions: a simulation study |
publisher |
E.T.S.I. Industriales (UPM) |
publishDate |
2023 |
url |
https://oa.upm.es/81264/ |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
Journal of Molecular Liquids, ISSN 01677322, 2023-08-01, Vol. 383 |
op_relation |
https://www.sciencedirect.com/science/article/pii/S0167732223008346?via%3Dihub info:eu-repo/grantAgreement/MINECO//PID2019-105898GB-C21 info:eu-repo/grantAgreement/MINECO//PID2019-105898GA-C22 info:eu-repo/grantAgreement/CAM//APOYO-JOVENES-01HQ1S-129-B5E4MM info:eu-repo/grantAgreement/UPM//ETSII-UPM20-PU01 info:eu-repo/semantics/altIdentifier/doi/10.1016/j.molliq.2023.122031 https://oa.upm.es/81264/ |
op_rights |
https://creativecommons.org/licenses/by-nc-nd/3.0/es/ info:eu-repo/semantics/openAccess |
op_doi |
https://doi.org/10.1016/j.molliq.2023.122031 |
container_title |
Journal of Molecular Liquids |
container_volume |
383 |
container_start_page |
122031 |
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1799483771949416448 |