Emergent Properties of Antiagglomerant Films Control Methane Transport: Implications for Hydrate Management
The relationship between collective properties and performance of antiagglomerants (AAs) used in hydrate management is handled using molecular dynamics simulations and enhanced sampling techniques. A thin film of AAs adsorbed at the interface between one flat sII methane hydrate substrate and a flui...
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ftosti:oai:osti.gov:1543677 2023-07-30T04:04:55+02:00 Emergent Properties of Antiagglomerant Films Control Methane Transport: Implications for Hydrate Management Sicard, François Bui, Tai Monteiro, Deepak Lan, Qiang Ceglio, Mark Burress, Charlotte Striolo, Alberto 2023-06-29 application/pdf http://www.osti.gov/servlets/purl/1543677 https://www.osti.gov/biblio/1543677 https://doi.org/10.1021/acs.langmuir.8b01366 unknown http://www.osti.gov/servlets/purl/1543677 https://www.osti.gov/biblio/1543677 https://doi.org/10.1021/acs.langmuir.8b01366 doi:10.1021/acs.langmuir.8b01366 37 INORGANIC ORGANIC PHYSICAL AND ANALYTICAL CHEMISTRY 2023 ftosti https://doi.org/10.1021/acs.langmuir.8b01366 2023-07-11T09:35:11Z The relationship between collective properties and performance of antiagglomerants (AAs) used in hydrate management is handled using molecular dynamics simulations and enhanced sampling techniques. A thin film of AAs adsorbed at the interface between one flat sII methane hydrate substrate and a fluid hydrocarbon mixture containing methane and $n$-dodecane is studied. The AA considered is a surface-active compound with a complex hydrophilic head that contains both amide and tertiary ammonium cation groups and hydrophobic tails. At a sufficiently high AA density, the interplay between the surfactant layer and the liquid hydrocarbon excludes methane from the interfacial region. In this scenario, we combine metadynamics and umbrella sampling frameworks to study accurately the free-energy landscape and the equilibrium rates associated with the transport of one methane molecule across the AA film. We observe that the local configurational changes of the liquid hydrocarbon packed within the AA film are associated with high free-energy barriers for methane transport. The time scales estimated for the transport of methane across the AA film can be, in some cases, comparable to those reported in the literature for the growth of hydrates, suggesting that one possible mechanism by which AAs delay the formation of hydrate plugs could be providing a barrier to methane transport. Considering the interplay between the structural design and collective properties of AAs might be of relevance to improve their performance in flow assurance. Other/Unknown Material Methane hydrate SciTec Connect (Office of Scientific and Technical Information - OSTI, U.S. Department of Energy) Langmuir 34 33 9701 9710 |
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SciTec Connect (Office of Scientific and Technical Information - OSTI, U.S. Department of Energy) |
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37 INORGANIC ORGANIC PHYSICAL AND ANALYTICAL CHEMISTRY |
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37 INORGANIC ORGANIC PHYSICAL AND ANALYTICAL CHEMISTRY Sicard, François Bui, Tai Monteiro, Deepak Lan, Qiang Ceglio, Mark Burress, Charlotte Striolo, Alberto Emergent Properties of Antiagglomerant Films Control Methane Transport: Implications for Hydrate Management |
topic_facet |
37 INORGANIC ORGANIC PHYSICAL AND ANALYTICAL CHEMISTRY |
description |
The relationship between collective properties and performance of antiagglomerants (AAs) used in hydrate management is handled using molecular dynamics simulations and enhanced sampling techniques. A thin film of AAs adsorbed at the interface between one flat sII methane hydrate substrate and a fluid hydrocarbon mixture containing methane and $n$-dodecane is studied. The AA considered is a surface-active compound with a complex hydrophilic head that contains both amide and tertiary ammonium cation groups and hydrophobic tails. At a sufficiently high AA density, the interplay between the surfactant layer and the liquid hydrocarbon excludes methane from the interfacial region. In this scenario, we combine metadynamics and umbrella sampling frameworks to study accurately the free-energy landscape and the equilibrium rates associated with the transport of one methane molecule across the AA film. We observe that the local configurational changes of the liquid hydrocarbon packed within the AA film are associated with high free-energy barriers for methane transport. The time scales estimated for the transport of methane across the AA film can be, in some cases, comparable to those reported in the literature for the growth of hydrates, suggesting that one possible mechanism by which AAs delay the formation of hydrate plugs could be providing a barrier to methane transport. Considering the interplay between the structural design and collective properties of AAs might be of relevance to improve their performance in flow assurance. |
author |
Sicard, François Bui, Tai Monteiro, Deepak Lan, Qiang Ceglio, Mark Burress, Charlotte Striolo, Alberto |
author_facet |
Sicard, François Bui, Tai Monteiro, Deepak Lan, Qiang Ceglio, Mark Burress, Charlotte Striolo, Alberto |
author_sort |
Sicard, François |
title |
Emergent Properties of Antiagglomerant Films Control Methane Transport: Implications for Hydrate Management |
title_short |
Emergent Properties of Antiagglomerant Films Control Methane Transport: Implications for Hydrate Management |
title_full |
Emergent Properties of Antiagglomerant Films Control Methane Transport: Implications for Hydrate Management |
title_fullStr |
Emergent Properties of Antiagglomerant Films Control Methane Transport: Implications for Hydrate Management |
title_full_unstemmed |
Emergent Properties of Antiagglomerant Films Control Methane Transport: Implications for Hydrate Management |
title_sort |
emergent properties of antiagglomerant films control methane transport: implications for hydrate management |
publishDate |
2023 |
url |
http://www.osti.gov/servlets/purl/1543677 https://www.osti.gov/biblio/1543677 https://doi.org/10.1021/acs.langmuir.8b01366 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_relation |
http://www.osti.gov/servlets/purl/1543677 https://www.osti.gov/biblio/1543677 https://doi.org/10.1021/acs.langmuir.8b01366 doi:10.1021/acs.langmuir.8b01366 |
op_doi |
https://doi.org/10.1021/acs.langmuir.8b01366 |
container_title |
Langmuir |
container_volume |
34 |
container_issue |
33 |
container_start_page |
9701 |
op_container_end_page |
9710 |
_version_ |
1772816563239387136 |