Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition
Cationic surfactants and other low molecular weight compounds are known to inhibit nucleation and agglomeration of methane hydrates. In particular, tetralkylammonium salts are kinetic hydrate inhibitors; ie, they reduce the rate of hydrate formation. This work relates to the in‐silico determination...
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ftuniperugiairis:oai:research.unipg.it:11391/1423423 2024-02-11T10:05:49+01:00 Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition Di Profio, Pietro Canale, Valentino Marvulli, Francesca Zappacosta, Romina Fontana, Antonella Siani, Gabriella Germani, Raimondo Di Profio, Pietro Canale, Valentino Marvulli, Francesca Zappacosta, Romina Fontana, Antonella Siani, Gabriella Germani, Raimondo 2018 ELETTRONICO http://hdl.handle.net/11391/1423423 https://doi.org/10.1002/cem.3008 http://www.interscience.wiley.com/jpages/0886-9383 eng eng info:eu-repo/semantics/altIdentifier/wos/WOS:000435792900004 firstpage:e3008 journal:JOURNAL OF CHEMOMETRICS http://hdl.handle.net/11391/1423423 doi:10.1002/cem.3008 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85041010065 http://www.interscience.wiley.com/jpages/0886-9383 Clathrate hydrate Computational chemistry Design Hydrate inhibitor QSPR Surfactant Analytical Chemistry Applied Mathematics info:eu-repo/semantics/article 2018 ftuniperugiairis https://doi.org/10.1002/cem.3008 2024-01-24T17:57:50Z Cationic surfactants and other low molecular weight compounds are known to inhibit nucleation and agglomeration of methane hydrates. In particular, tetralkylammonium salts are kinetic hydrate inhibitors; ie, they reduce the rate of hydrate formation. This work relates to the in‐silico determination of struc- tural features of molecules modulating methane hydrate formation, as found experimentally, and the prediction of novel structures to be tested as candidate inhibitors. Experimental data for each molecule are the amount of absorbed methane. By inserting these numerical values into a chemoinformatic model, it was possible to find a mutual correlation between structural features and inhibition properties. A maximum amount of information is extracted from the structural features and experimental variables, and a model is generated to explain the relationship therebetween. Chemometric analysis was performed by using the software package Volsurf+ with the aim of finding a primary cor- relation between surfactant structures and their properties. Experimental parameters (pressure, temperature, and concentration) were further processed through an optimization procedure. A careful study of the chemometric analysis responses and the numerical descriptors of tested surfactants allowed to define the features of a good inhib- itor, as far as the amount of absorbed gas is concerned. An external prediction is finally made to project external compounds, whose structures and critical micellar concentration are known, in a statistical model, to predict the inhibi- tion properties of a particular molecule in advance of synthesis and testing. This method allowed to find novel amphiphilic molecules for testing as candidate inhibitors in flow‐assurance. Article in Journal/Newspaper Methane hydrate IRIS Università degli Studi di Perugia Journal of Chemometrics 32 6 e3008 |
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Open Polar |
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IRIS Università degli Studi di Perugia |
op_collection_id |
ftuniperugiairis |
language |
English |
topic |
Clathrate hydrate Computational chemistry Design Hydrate inhibitor QSPR Surfactant Analytical Chemistry Applied Mathematics |
spellingShingle |
Clathrate hydrate Computational chemistry Design Hydrate inhibitor QSPR Surfactant Analytical Chemistry Applied Mathematics Di Profio, Pietro Canale, Valentino Marvulli, Francesca Zappacosta, Romina Fontana, Antonella Siani, Gabriella Germani, Raimondo Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition |
topic_facet |
Clathrate hydrate Computational chemistry Design Hydrate inhibitor QSPR Surfactant Analytical Chemistry Applied Mathematics |
description |
Cationic surfactants and other low molecular weight compounds are known to inhibit nucleation and agglomeration of methane hydrates. In particular, tetralkylammonium salts are kinetic hydrate inhibitors; ie, they reduce the rate of hydrate formation. This work relates to the in‐silico determination of struc- tural features of molecules modulating methane hydrate formation, as found experimentally, and the prediction of novel structures to be tested as candidate inhibitors. Experimental data for each molecule are the amount of absorbed methane. By inserting these numerical values into a chemoinformatic model, it was possible to find a mutual correlation between structural features and inhibition properties. A maximum amount of information is extracted from the structural features and experimental variables, and a model is generated to explain the relationship therebetween. Chemometric analysis was performed by using the software package Volsurf+ with the aim of finding a primary cor- relation between surfactant structures and their properties. Experimental parameters (pressure, temperature, and concentration) were further processed through an optimization procedure. A careful study of the chemometric analysis responses and the numerical descriptors of tested surfactants allowed to define the features of a good inhib- itor, as far as the amount of absorbed gas is concerned. An external prediction is finally made to project external compounds, whose structures and critical micellar concentration are known, in a statistical model, to predict the inhibi- tion properties of a particular molecule in advance of synthesis and testing. This method allowed to find novel amphiphilic molecules for testing as candidate inhibitors in flow‐assurance. |
author2 |
Di Profio, Pietro Canale, Valentino Marvulli, Francesca Zappacosta, Romina Fontana, Antonella Siani, Gabriella Germani, Raimondo |
format |
Article in Journal/Newspaper |
author |
Di Profio, Pietro Canale, Valentino Marvulli, Francesca Zappacosta, Romina Fontana, Antonella Siani, Gabriella Germani, Raimondo |
author_facet |
Di Profio, Pietro Canale, Valentino Marvulli, Francesca Zappacosta, Romina Fontana, Antonella Siani, Gabriella Germani, Raimondo |
author_sort |
Di Profio, Pietro |
title |
Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition |
title_short |
Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition |
title_full |
Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition |
title_fullStr |
Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition |
title_full_unstemmed |
Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition |
title_sort |
chemoinformatic design of amphiphilic molecules for methane hydrate inhibition |
publishDate |
2018 |
url |
http://hdl.handle.net/11391/1423423 https://doi.org/10.1002/cem.3008 http://www.interscience.wiley.com/jpages/0886-9383 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_relation |
info:eu-repo/semantics/altIdentifier/wos/WOS:000435792900004 firstpage:e3008 journal:JOURNAL OF CHEMOMETRICS http://hdl.handle.net/11391/1423423 doi:10.1002/cem.3008 info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85041010065 http://www.interscience.wiley.com/jpages/0886-9383 |
op_doi |
https://doi.org/10.1002/cem.3008 |
container_title |
Journal of Chemometrics |
container_volume |
32 |
container_issue |
6 |
container_start_page |
e3008 |
_version_ |
1790603002565885952 |