Entrance dynamics of CH<inf>4</inf> molecules through a methane-water interface

Abstract We studied the entrance mechanism of methane molecules into bulk water by Molecular Dynamics simulation over a broad time window. We corroborated that the presence of absorbed methane, under the studied thermodynamic state (298 K and roughly 10 MPa), does not influence the molecular configu...

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Detalles Bibliográficos
Autores principales: Pastorino, Claudio, Fernandez Prini, Roberto
Publicado: 2015
Materias:
Dissolution
Free energy
Methane
Molecular dynamics
Molecules
Dissolution process
Interfacial water
Methane molecules
Molecular configurations
Molecular dynamics simulations
Thermodynamic state
Time windows
Water interface
Interface states
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v637_n_p13_Murina
http://hdl.handle.net/20.500.12110/paper_00092614_v637_n_p13_Murina
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_00092614_v637_n_p13_Murina
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spelling paper:paper_00092614_v637_n_p13_Murina2023-06-08T14:33:56Z Entrance dynamics of CH<inf>4</inf> molecules through a methane-water interface Pastorino, Claudio Fernandez Prini, Roberto Dissolution Free energy Methane Molecular dynamics Molecules Dissolution process Interfacial water Methane molecules Molecular configurations Molecular dynamics simulations Thermodynamic state Time windows Water interface Interface states Abstract We studied the entrance mechanism of methane molecules into bulk water by Molecular Dynamics simulation over a broad time window. We corroborated that the presence of absorbed methane, under the studied thermodynamic state (298 K and roughly 10 MPa), does not influence the molecular configuration of water interface. Some representative interfacial trajectories were analyzed in detail and we propose an entrance mechanism in which interfacial water is not actively involved in the dissolution process. Finally, we described the Helmholtz Free Energy profile through the interface and obtained the dissolution free energy of methane in water. © 2015 Elsevier B.V. Fil:Pastorino, C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Fernández-Prini, R. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2015 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v637_n_p13_Murina http://hdl.handle.net/20.500.12110/paper_00092614_v637_n_p13_Murina
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Dissolution
Free energy
Methane
Molecular dynamics
Molecules
Dissolution process
Interfacial water
Methane molecules
Molecular configurations
Molecular dynamics simulations
Thermodynamic state
Time windows
Water interface
Interface states
spellingShingle Dissolution
Free energy
Methane
Molecular dynamics
Molecules
Dissolution process
Interfacial water
Methane molecules
Molecular configurations
Molecular dynamics simulations
Thermodynamic state
Time windows
Water interface
Interface states
Pastorino, Claudio
Fernandez Prini, Roberto
Entrance dynamics of CH<inf>4</inf> molecules through a methane-water interface
topic_facet Dissolution
Free energy
Methane
Molecular dynamics
Molecules
Dissolution process
Interfacial water
Methane molecules
Molecular configurations
Molecular dynamics simulations
Thermodynamic state
Time windows
Water interface
Interface states
description Abstract We studied the entrance mechanism of methane molecules into bulk water by Molecular Dynamics simulation over a broad time window. We corroborated that the presence of absorbed methane, under the studied thermodynamic state (298 K and roughly 10 MPa), does not influence the molecular configuration of water interface. Some representative interfacial trajectories were analyzed in detail and we propose an entrance mechanism in which interfacial water is not actively involved in the dissolution process. Finally, we described the Helmholtz Free Energy profile through the interface and obtained the dissolution free energy of methane in water. © 2015 Elsevier B.V.
author Pastorino, Claudio
Fernandez Prini, Roberto
author_facet Pastorino, Claudio
Fernandez Prini, Roberto
author_sort Pastorino, Claudio
title Entrance dynamics of CH<inf>4</inf> molecules through a methane-water interface
title_short Entrance dynamics of CH<inf>4</inf> molecules through a methane-water interface
title_full Entrance dynamics of CH<inf>4</inf> molecules through a methane-water interface
title_fullStr Entrance dynamics of CH<inf>4</inf> molecules through a methane-water interface
title_full_unstemmed Entrance dynamics of CH<inf>4</inf> molecules through a methane-water interface
title_sort entrance dynamics of ch<inf>4</inf> molecules through a methane-water interface
publishDate 2015
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00092614_v637_n_p13_Murina
http://hdl.handle.net/20.500.12110/paper_00092614_v637_n_p13_Murina
work_keys_str_mv AT pastorinoclaudio entrancedynamicsofchinf4infmoleculesthroughamethanewaterinterface
AT fernandezpriniroberto entrancedynamicsofchinf4infmoleculesthroughamethanewaterinterface
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