Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition
Abstract 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 deter...
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crwiley:10.1002/cem.3008 2024-06-02T08:10:24+00:00 Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition Di Profio, Pietro Canale, Valentino Marvulli, Francesca Zappacosta, Romina Fontana, Antonella Siani, Gabriella Germani, Raimondo 2018 http://dx.doi.org/10.1002/cem.3008 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fcem.3008 https://onlinelibrary.wiley.com/doi/full/10.1002/cem.3008 en eng Wiley http://onlinelibrary.wiley.com/termsAndConditions#vor Journal of Chemometrics volume 32, issue 6 ISSN 0886-9383 1099-128X journal-article 2018 crwiley https://doi.org/10.1002/cem.3008 2024-05-03T10:46:46Z Abstract 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 structural 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 correlation 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 inhibitor, 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 inhibition 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 Wiley Online Library Journal of Chemometrics 32 6 e3008 |
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Wiley Online Library |
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language |
English |
description |
Abstract 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 structural 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 correlation 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 inhibitor, 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 inhibition 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. |
format |
Article in Journal/Newspaper |
author |
Di Profio, Pietro Canale, Valentino Marvulli, Francesca Zappacosta, Romina Fontana, Antonella Siani, Gabriella Germani, Raimondo |
spellingShingle |
Di Profio, Pietro Canale, Valentino Marvulli, Francesca Zappacosta, Romina Fontana, Antonella Siani, Gabriella Germani, Raimondo Chemoinformatic design of amphiphilic molecules for methane hydrate inhibition |
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 |
publisher |
Wiley |
publishDate |
2018 |
url |
http://dx.doi.org/10.1002/cem.3008 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fcem.3008 https://onlinelibrary.wiley.com/doi/full/10.1002/cem.3008 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
Journal of Chemometrics volume 32, issue 6 ISSN 0886-9383 1099-128X |
op_rights |
http://onlinelibrary.wiley.com/termsAndConditions#vor |
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_ |
1800756262150864896 |