Pre-Screening of Ionic Liquids as Gas Hydrate Inhibitor via Application of COSMO-RS for Methane Hydrate
Ionic liquids (ILs) due to their potential dual functionality to shift hydrate equilibrium curve and retard hydrate nucleation are considered as a very promising gas hydrate inhibitor. However, experimental testing alone is insufficient to examine all potential ILs combinations due to a high number...
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ftopenresearchl:oai:biblioboard.com:5e9fc07c-27b7-4fea-addc-846d53164b1e 2023-07-02T03:32:56+02:00 Pre-Screening of Ionic Liquids as Gas Hydrate Inhibitor via Application of COSMO-RS for Methane Hydrate Lal, Bhajan Khan, Muhammad Saad 2019-01-01T00:00:00Z application/pdf https://openresearchlibrary.org/viewer/5e9fc07c-27b7-4fea-addc-846d53164b1e https://openresearchlibrary.org/ext/api/media/5e9fc07c-27b7-4fea-addc-846d53164b1e/assets/external_content.pdf English eng https://openresearchlibrary.org/viewer/5e9fc07c-27b7-4fea-addc-846d53164b1e https://openresearchlibrary.org/ext/api/media/5e9fc07c-27b7-4fea-addc-846d53164b1e/assets/external_content.pdf https://creativecommons.org/licenses/by/4.0/legalcode MODID-6d55e02e354:IntechOpen Science / Chemistry bisacsh:SCI013000 CHAPTER 2019 ftopenresearchl 2023-06-11T22:29:50Z Ionic liquids (ILs) due to their potential dual functionality to shift hydrate equilibrium curve and retard hydrate nucleation are considered as a very promising gas hydrate inhibitor. However, experimental testing alone is insufficient to examine all potential ILs combinations due to a high number of cation and anion to form ILs. In this context, four fundamental properties of IL-hydrate system, namely, sigma profile, hydrogen bonding energies, activity coefficient, and solubility, were stimulated through conductor-like screening model for real solvent (COSMO-RS). ILs were then analyzed to determine if they can be correlated with IL inhibition ability. Among them, sigma profile and hydrogen bonding energies, which later upgraded to total interaction energies, exhibit a significant relationship with IL inhibition ability. Total interaction energies of ions, on the other hand, have successfully been applied to develop a model. The model can predict the thermodynamic inhibition ability in terms of average temperature depression. The correlation was further validated with experimental values from literature with an average error of 20.49%. Finally, using sigma profile graph and developed correlation, the inhibition ability of 20 ammonium-based ILs (AILs) have been predicted. Tetramethylammonium hydroxide (TMA-OH), due to its short alkyl chain length cation and highly electronegative anion, has shown the most promising inhibition ability among the considered system. Article in Journal/Newspaper Methane hydrate Open Research Library |
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Open Research Library |
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ftopenresearchl |
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English |
topic |
Science / Chemistry bisacsh:SCI013000 |
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Science / Chemistry bisacsh:SCI013000 Lal, Bhajan Pre-Screening of Ionic Liquids as Gas Hydrate Inhibitor via Application of COSMO-RS for Methane Hydrate |
topic_facet |
Science / Chemistry bisacsh:SCI013000 |
description |
Ionic liquids (ILs) due to their potential dual functionality to shift hydrate equilibrium curve and retard hydrate nucleation are considered as a very promising gas hydrate inhibitor. However, experimental testing alone is insufficient to examine all potential ILs combinations due to a high number of cation and anion to form ILs. In this context, four fundamental properties of IL-hydrate system, namely, sigma profile, hydrogen bonding energies, activity coefficient, and solubility, were stimulated through conductor-like screening model for real solvent (COSMO-RS). ILs were then analyzed to determine if they can be correlated with IL inhibition ability. Among them, sigma profile and hydrogen bonding energies, which later upgraded to total interaction energies, exhibit a significant relationship with IL inhibition ability. Total interaction energies of ions, on the other hand, have successfully been applied to develop a model. The model can predict the thermodynamic inhibition ability in terms of average temperature depression. The correlation was further validated with experimental values from literature with an average error of 20.49%. Finally, using sigma profile graph and developed correlation, the inhibition ability of 20 ammonium-based ILs (AILs) have been predicted. Tetramethylammonium hydroxide (TMA-OH), due to its short alkyl chain length cation and highly electronegative anion, has shown the most promising inhibition ability among the considered system. |
author2 |
Khan, Muhammad Saad |
format |
Article in Journal/Newspaper |
author |
Lal, Bhajan |
author_facet |
Lal, Bhajan |
author_sort |
Lal, Bhajan |
title |
Pre-Screening of Ionic Liquids as Gas Hydrate Inhibitor via Application of COSMO-RS for Methane Hydrate |
title_short |
Pre-Screening of Ionic Liquids as Gas Hydrate Inhibitor via Application of COSMO-RS for Methane Hydrate |
title_full |
Pre-Screening of Ionic Liquids as Gas Hydrate Inhibitor via Application of COSMO-RS for Methane Hydrate |
title_fullStr |
Pre-Screening of Ionic Liquids as Gas Hydrate Inhibitor via Application of COSMO-RS for Methane Hydrate |
title_full_unstemmed |
Pre-Screening of Ionic Liquids as Gas Hydrate Inhibitor via Application of COSMO-RS for Methane Hydrate |
title_sort |
pre-screening of ionic liquids as gas hydrate inhibitor via application of cosmo-rs for methane hydrate |
publishDate |
2019 |
url |
https://openresearchlibrary.org/viewer/5e9fc07c-27b7-4fea-addc-846d53164b1e https://openresearchlibrary.org/ext/api/media/5e9fc07c-27b7-4fea-addc-846d53164b1e/assets/external_content.pdf |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
MODID-6d55e02e354:IntechOpen |
op_relation |
https://openresearchlibrary.org/viewer/5e9fc07c-27b7-4fea-addc-846d53164b1e https://openresearchlibrary.org/ext/api/media/5e9fc07c-27b7-4fea-addc-846d53164b1e/assets/external_content.pdf |
op_rights |
https://creativecommons.org/licenses/by/4.0/legalcode |
_version_ |
1770272650587799552 |