Investigation of Six Imidazolium-Based Ionic Liquids as Thermo-Kinetic Inhibitors for Methane Hydrate by Molecular Dynamics Simulation
The thermo-kinetic inhibition mechanism of six imidazolium-based ionic liquids (ILs) on methane clathrate hydrate formation and growth is studied in this work using classical molecular dynamics (MD) simulation. The ionic liquids investigated include 1-(2,3-dihydroxypropyl)-3-methylimidazoliumbis(flu...
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ftdatacite:10.48550/arxiv.1707.06229 2023-05-15T17:12:07+02:00 Investigation of Six Imidazolium-Based Ionic Liquids as Thermo-Kinetic Inhibitors for Methane Hydrate by Molecular Dynamics Simulation Nasrollahebrahim, Mohammad Ebrahim Haji Abareshi, Bagher Ghotbi, Cyrus Taghikhani, Vahid Amir, Hossein 2017 https://dx.doi.org/10.48550/arxiv.1707.06229 https://arxiv.org/abs/1707.06229 unknown arXiv arXiv.org perpetual, non-exclusive license http://arxiv.org/licenses/nonexclusive-distrib/1.0/ Chemical Physics physics.chem-ph FOS Physical sciences Preprint Article article CreativeWork 2017 ftdatacite https://doi.org/10.48550/arxiv.1707.06229 2022-04-01T10:22:42Z The thermo-kinetic inhibition mechanism of six imidazolium-based ionic liquids (ILs) on methane clathrate hydrate formation and growth is studied in this work using classical molecular dynamics (MD) simulation. The ionic liquids investigated include 1-(2,3-dihydroxypropyl)-3-methylimidazoliumbis(fluorosulfonyl)imide ([C3(OH)2mim][f2N]), 1-(2-hydroxyethyl)-3-methylimidazolium bis(fluorosulfonyl)imide ([C2OHmim][f2N]), 1-ethyl-3-methylimidazolium tetrafluoroborate ([C2mim][BF4]), 1-butyl-3-methylimidazolium tetrafluoroborate ([C4mim][BF4]), 1-butyl-3-methylimidazolium acetate ([C4mim][OAc]) and 1-ethyl-3-methylimidazolium ethylsulfate ([C2mim][EtSO4]). Simulations showed that [C2OHmim][f2N] and [C3(OH)2mim][f2N] are strongly hydrated compared to other ILs because of hydrogen bonding between OH groups of the cation and water molecules. They also exhibit high diffusion rates towards crystal surface and bond to it through strong intermolecular interactions. As a result, these two ILs are stronger thermo-kinetic inhibitors for formation and growth of methane hydrates compared to other ILs studied in this work as well as conventional inhibitors like methanol and NaCl. The simulations also revealed that cations of [C3(OH)2mim][f2N] and [C2OHmim][f2N] show that the presence of ions near the hydrate crystal causes hindrance for water and guest molecules adsorbing on the hydrate surface, which inhibits the growth of hydrate crystals. In addition, it is shown that [C3(OH)2mim][f2N] and [C2OHmim][f2N] are more likely to inhibit hydrate formation. : National Iranian Conference on Gas Hydrate (NICGH) Jul 2013, Tehran, Iran. 2 (2013) Report Methane hydrate DataCite Metadata Store (German National Library of Science and Technology) |
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Chemical Physics physics.chem-ph FOS Physical sciences Nasrollahebrahim, Mohammad Ebrahim Haji Abareshi, Bagher Ghotbi, Cyrus Taghikhani, Vahid Amir, Hossein Investigation of Six Imidazolium-Based Ionic Liquids as Thermo-Kinetic Inhibitors for Methane Hydrate by Molecular Dynamics Simulation |
topic_facet |
Chemical Physics physics.chem-ph FOS Physical sciences |
description |
The thermo-kinetic inhibition mechanism of six imidazolium-based ionic liquids (ILs) on methane clathrate hydrate formation and growth is studied in this work using classical molecular dynamics (MD) simulation. The ionic liquids investigated include 1-(2,3-dihydroxypropyl)-3-methylimidazoliumbis(fluorosulfonyl)imide ([C3(OH)2mim][f2N]), 1-(2-hydroxyethyl)-3-methylimidazolium bis(fluorosulfonyl)imide ([C2OHmim][f2N]), 1-ethyl-3-methylimidazolium tetrafluoroborate ([C2mim][BF4]), 1-butyl-3-methylimidazolium tetrafluoroborate ([C4mim][BF4]), 1-butyl-3-methylimidazolium acetate ([C4mim][OAc]) and 1-ethyl-3-methylimidazolium ethylsulfate ([C2mim][EtSO4]). Simulations showed that [C2OHmim][f2N] and [C3(OH)2mim][f2N] are strongly hydrated compared to other ILs because of hydrogen bonding between OH groups of the cation and water molecules. They also exhibit high diffusion rates towards crystal surface and bond to it through strong intermolecular interactions. As a result, these two ILs are stronger thermo-kinetic inhibitors for formation and growth of methane hydrates compared to other ILs studied in this work as well as conventional inhibitors like methanol and NaCl. The simulations also revealed that cations of [C3(OH)2mim][f2N] and [C2OHmim][f2N] show that the presence of ions near the hydrate crystal causes hindrance for water and guest molecules adsorbing on the hydrate surface, which inhibits the growth of hydrate crystals. In addition, it is shown that [C3(OH)2mim][f2N] and [C2OHmim][f2N] are more likely to inhibit hydrate formation. : National Iranian Conference on Gas Hydrate (NICGH) Jul 2013, Tehran, Iran. 2 (2013) |
format |
Report |
author |
Nasrollahebrahim, Mohammad Ebrahim Haji Abareshi, Bagher Ghotbi, Cyrus Taghikhani, Vahid Amir, Hossein |
author_facet |
Nasrollahebrahim, Mohammad Ebrahim Haji Abareshi, Bagher Ghotbi, Cyrus Taghikhani, Vahid Amir, Hossein |
author_sort |
Nasrollahebrahim, Mohammad Ebrahim Haji |
title |
Investigation of Six Imidazolium-Based Ionic Liquids as Thermo-Kinetic Inhibitors for Methane Hydrate by Molecular Dynamics Simulation |
title_short |
Investigation of Six Imidazolium-Based Ionic Liquids as Thermo-Kinetic Inhibitors for Methane Hydrate by Molecular Dynamics Simulation |
title_full |
Investigation of Six Imidazolium-Based Ionic Liquids as Thermo-Kinetic Inhibitors for Methane Hydrate by Molecular Dynamics Simulation |
title_fullStr |
Investigation of Six Imidazolium-Based Ionic Liquids as Thermo-Kinetic Inhibitors for Methane Hydrate by Molecular Dynamics Simulation |
title_full_unstemmed |
Investigation of Six Imidazolium-Based Ionic Liquids as Thermo-Kinetic Inhibitors for Methane Hydrate by Molecular Dynamics Simulation |
title_sort |
investigation of six imidazolium-based ionic liquids as thermo-kinetic inhibitors for methane hydrate by molecular dynamics simulation |
publisher |
arXiv |
publishDate |
2017 |
url |
https://dx.doi.org/10.48550/arxiv.1707.06229 https://arxiv.org/abs/1707.06229 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_rights |
arXiv.org perpetual, non-exclusive license http://arxiv.org/licenses/nonexclusive-distrib/1.0/ |
op_doi |
https://doi.org/10.48550/arxiv.1707.06229 |
_version_ |
1766068887819911168 |