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Title: Emergent Properties of Antiagglomerant Films Control Methane Transport: Implications for Hydrate Management

Abstract

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.

Authors:
ORCiD logo [1];  [1];  [2];  [2];  [2];  [2]; ORCiD logo [1]
+ Show Author Affiliations
  1. Univ. College London, London (United Kingdom). Dept. of Chemical Engineering
  2. Halliburton, Houston, TX (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE
OSTI Identifier:
1543677
Resource Type:
Accepted Manuscript
Journal Name:
Langmuir
Additional Journal Information:
Journal Volume: 34; Journal Issue: 33; Journal ID: ISSN 0743-7463
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Materials Science

Citation Formats

Sicard, François, Bui, Tai, Monteiro, Deepak, Lan, Qiang, Ceglio, Mark, Burress, Charlotte, and Striolo, Alberto. Emergent Properties of Antiagglomerant Films Control Methane Transport: Implications for Hydrate Management. United States: N. p., 2018. Web. doi:10.1021/acs.langmuir.8b01366.
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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. United States. https://doi.org/10.1021/acs.langmuir.8b01366
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Sicard, François, Bui, Tai, Monteiro, Deepak, Lan, Qiang, Ceglio, Mark, Burress, Charlotte, and Striolo, Alberto. Wed . "Emergent Properties of Antiagglomerant Films Control Methane Transport: Implications for Hydrate Management". United States. https://doi.org/10.1021/acs.langmuir.8b01366. https://www.osti.gov/servlets/purl/1543677.
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@article{osti_1543677,
title = {Emergent Properties of Antiagglomerant Films Control Methane Transport: Implications for Hydrate Management},
author = {Sicard, François and Bui, Tai and Monteiro, Deepak and Lan, Qiang and Ceglio, Mark and Burress, Charlotte and Striolo, Alberto},
abstractNote = {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.},
doi = {10.1021/acs.langmuir.8b01366},
journal = {Langmuir},
number = 33,
volume = 34,
place = {United States},
year = {Wed Jul 25 00:00:00 EDT 2018},
month = {Wed Jul 25 00:00:00 EDT 2018}
}
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https://doi.org/10.1021/acs.langmuir.8b01366
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