Impact of Low‐Dosage Inhibitors on Clathrate Hydrate Stability
Abstract Summary: Development of more capable low‐dosage hydrate inhibitors (LDHI) is of crucial importance to oil and gas industry. Those efforts have been severely hindered so far by lack of clear understanding of molecular‐level mechanisms, both thermodynamic and kinetic, which make certain chemi...
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crwiley:10.1002/masy.201050124 2024-09-15T18:18:40+00:00 Impact of Low‐Dosage Inhibitors on Clathrate Hydrate Stability Kuznetsova, Tatiana Sapronova, Alla Kvamme, Bjørn Johannsen, Klaus Haug, Jarle 2010 http://dx.doi.org/10.1002/masy.201050124 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fmasy.201050124 https://onlinelibrary.wiley.com/doi/pdf/10.1002/masy.201050124 en eng Wiley http://onlinelibrary.wiley.com/termsAndConditions#vor Macromolecular Symposia volume 287, issue 1, page 168-176 ISSN 1022-1360 1521-3900 journal-article 2010 crwiley https://doi.org/10.1002/masy.201050124 2024-07-30T04:21:59Z Abstract Summary: Development of more capable low‐dosage hydrate inhibitors (LDHI) is of crucial importance to oil and gas industry. Those efforts have been severely hindered so far by lack of clear understanding of molecular‐level mechanisms, both thermodynamic and kinetic, which make certain chemical compounds into efficient inhibitors. An accurate representation of intermolecular potentials between polymeric low dosage inhibitors and hydrate‐water‐gas surfaces is essential for modelling systems containing these components. A two‐stage computational study was undertaken of two proven LDHIs, polyvinylpyrrolidone (PVP) and polyvinylcaprolactam (PVCap), in aqueous solutions under various conditions. We have first carried out ab initio density functional theory (DFT) calculations for PVP and PVCap polymers with molecular weight spanning from monomers to polymeric chains. Molecular dynamics were then employed to investigate thermodynamic and kinetic processes that affect hydrate nucleation and growth. Comparison with experiments has also shown that calculated potential is able to mimic the characteristic behaviour of methane hydrate and PVP complexes. Article in Journal/Newspaper Methane hydrate Wiley Online Library Macromolecular Symposia 287 1 168 176 |
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English |
description |
Abstract Summary: Development of more capable low‐dosage hydrate inhibitors (LDHI) is of crucial importance to oil and gas industry. Those efforts have been severely hindered so far by lack of clear understanding of molecular‐level mechanisms, both thermodynamic and kinetic, which make certain chemical compounds into efficient inhibitors. An accurate representation of intermolecular potentials between polymeric low dosage inhibitors and hydrate‐water‐gas surfaces is essential for modelling systems containing these components. A two‐stage computational study was undertaken of two proven LDHIs, polyvinylpyrrolidone (PVP) and polyvinylcaprolactam (PVCap), in aqueous solutions under various conditions. We have first carried out ab initio density functional theory (DFT) calculations for PVP and PVCap polymers with molecular weight spanning from monomers to polymeric chains. Molecular dynamics were then employed to investigate thermodynamic and kinetic processes that affect hydrate nucleation and growth. Comparison with experiments has also shown that calculated potential is able to mimic the characteristic behaviour of methane hydrate and PVP complexes. |
format |
Article in Journal/Newspaper |
author |
Kuznetsova, Tatiana Sapronova, Alla Kvamme, Bjørn Johannsen, Klaus Haug, Jarle |
spellingShingle |
Kuznetsova, Tatiana Sapronova, Alla Kvamme, Bjørn Johannsen, Klaus Haug, Jarle Impact of Low‐Dosage Inhibitors on Clathrate Hydrate Stability |
author_facet |
Kuznetsova, Tatiana Sapronova, Alla Kvamme, Bjørn Johannsen, Klaus Haug, Jarle |
author_sort |
Kuznetsova, Tatiana |
title |
Impact of Low‐Dosage Inhibitors on Clathrate Hydrate Stability |
title_short |
Impact of Low‐Dosage Inhibitors on Clathrate Hydrate Stability |
title_full |
Impact of Low‐Dosage Inhibitors on Clathrate Hydrate Stability |
title_fullStr |
Impact of Low‐Dosage Inhibitors on Clathrate Hydrate Stability |
title_full_unstemmed |
Impact of Low‐Dosage Inhibitors on Clathrate Hydrate Stability |
title_sort |
impact of low‐dosage inhibitors on clathrate hydrate stability |
publisher |
Wiley |
publishDate |
2010 |
url |
http://dx.doi.org/10.1002/masy.201050124 https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002%2Fmasy.201050124 https://onlinelibrary.wiley.com/doi/pdf/10.1002/masy.201050124 |
genre |
Methane hydrate |
genre_facet |
Methane hydrate |
op_source |
Macromolecular Symposia volume 287, issue 1, page 168-176 ISSN 1022-1360 1521-3900 |
op_rights |
http://onlinelibrary.wiley.com/termsAndConditions#vor |
op_doi |
https://doi.org/10.1002/masy.201050124 |
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Macromolecular Symposia |
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287 |
container_issue |
1 |
container_start_page |
168 |
op_container_end_page |
176 |
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1810456758004482048 |