All-Atom Molecular Dynamics of Pure Water–Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model
(1) Background: New technologies involving gas hydrates under pre-nucleation conditions such as gas separations and storage have become more prominent. This has necessitated the characterization and modeling of the transport properties of such systems. (2) Methodology: This work explored methane hyd...
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ftpubmed:oai:pubmedcentral.nih.gov:9370622 2023-05-15T17:11:54+02:00 All-Atom Molecular Dynamics of Pure Water–Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model Guerra, André Mathews, Samuel Marić, Milan Servio, Phillip Rey, Alejandro D. 2022-08-07 http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370622/ https://doi.org/10.3390/molecules27155019 en eng MDPI http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370622/ http://dx.doi.org/10.3390/molecules27155019 © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). CC-BY Molecules Article Text 2022 ftpubmed https://doi.org/10.3390/molecules27155019 2022-08-14T01:12:41Z (1) Background: New technologies involving gas hydrates under pre-nucleation conditions such as gas separations and storage have become more prominent. This has necessitated the characterization and modeling of the transport properties of such systems. (2) Methodology: This work explored methane hydrate systems under pre-nucleation conditions. All-atom molecular dynamics simulations were used to quantify the performance of the TIP4P/2005 and TIP4P/Ice water models to predict the viscosity, diffusivity, and thermal conductivity using various formulations. (3) Results: Molecular simulation equilibrium was robustly demonstrated using various measures. The Green–Kubo estimation of viscosity outperformed other formulations when combined with TIP4P/Ice, and the same combination outperformed all TIP4P/2005 formulations. The Green–Kubo TIP4P/Ice estimation of viscosity overestimates (by 84% on average) the viscosity of methane hydrate systems under pre-nucleation conditions across all pressures considered (0–5 MPag). The presence of methane was found to increase the average number of hydrogen bonds over time (6.7–7.8%). TIP4P/Ice methane systems were also found to have 16–19% longer hydrogen bond lifetimes over pure water systems. (4) Conclusion: An inherent limitation in the current water force field for its application in the context of transport properties estimations for methane gas hydrate systems. A re-parametrization of the current force field is suggested as a starting point. Until then, this work may serve as a characterization of the deviance in viscosity prediction. Text Methane hydrate PubMed Central (PMC) Molecules 27 15 5019 |
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Article Guerra, André Mathews, Samuel Marić, Milan Servio, Phillip Rey, Alejandro D. All-Atom Molecular Dynamics of Pure Water–Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model |
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Article |
description |
(1) Background: New technologies involving gas hydrates under pre-nucleation conditions such as gas separations and storage have become more prominent. This has necessitated the characterization and modeling of the transport properties of such systems. (2) Methodology: This work explored methane hydrate systems under pre-nucleation conditions. All-atom molecular dynamics simulations were used to quantify the performance of the TIP4P/2005 and TIP4P/Ice water models to predict the viscosity, diffusivity, and thermal conductivity using various formulations. (3) Results: Molecular simulation equilibrium was robustly demonstrated using various measures. The Green–Kubo estimation of viscosity outperformed other formulations when combined with TIP4P/Ice, and the same combination outperformed all TIP4P/2005 formulations. The Green–Kubo TIP4P/Ice estimation of viscosity overestimates (by 84% on average) the viscosity of methane hydrate systems under pre-nucleation conditions across all pressures considered (0–5 MPag). The presence of methane was found to increase the average number of hydrogen bonds over time (6.7–7.8%). TIP4P/Ice methane systems were also found to have 16–19% longer hydrogen bond lifetimes over pure water systems. (4) Conclusion: An inherent limitation in the current water force field for its application in the context of transport properties estimations for methane gas hydrate systems. A re-parametrization of the current force field is suggested as a starting point. Until then, this work may serve as a characterization of the deviance in viscosity prediction. |
format |
Text |
author |
Guerra, André Mathews, Samuel Marić, Milan Servio, Phillip Rey, Alejandro D. |
author_facet |
Guerra, André Mathews, Samuel Marić, Milan Servio, Phillip Rey, Alejandro D. |
author_sort |
Guerra, André |
title |
All-Atom Molecular Dynamics of Pure Water–Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model |
title_short |
All-Atom Molecular Dynamics of Pure Water–Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model |
title_full |
All-Atom Molecular Dynamics of Pure Water–Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model |
title_fullStr |
All-Atom Molecular Dynamics of Pure Water–Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model |
title_full_unstemmed |
All-Atom Molecular Dynamics of Pure Water–Methane Gas Hydrate Systems under Pre-Nucleation Conditions: A Direct Comparison between Experiments and Simulations of Transport Properties for the Tip4p/Ice Water Model |
title_sort |
all-atom molecular dynamics of pure water–methane gas hydrate systems under pre-nucleation conditions: a direct comparison between experiments and simulations of transport properties for the tip4p/ice water model |
publisher |
MDPI |
publishDate |
2022 |
url |
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370622/ https://doi.org/10.3390/molecules27155019 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
Molecules |
op_relation |
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC9370622/ http://dx.doi.org/10.3390/molecules27155019 |
op_rights |
© 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
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CC-BY |
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https://doi.org/10.3390/molecules27155019 |
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Molecules |
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5019 |
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1766068652999704576 |