The Nanostructure of Alkyl-Sulfonate Ionic Liquids: Two 1-Alkyl-3-methylimidazolium Alkyl-Sulfonate Homologous Series
The functionalization of polymers with sulfonate groups has many important uses, ranging from biomedical applications to detergency properties used in oil-recovery processes. In this work, several ionic liquids (ILs) combining 1-alkyl-3-methylimidazolium cations [C<i><sub>n</sub>&l...
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| Format: | Article |
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MDPI AG
2023-02-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/28/5/2094 |
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| author | Hugo Marques José Nuno Canongia Lopes Adilson Alves de Freitas Karina Shimizu |
| author_facet | Hugo Marques José Nuno Canongia Lopes Adilson Alves de Freitas Karina Shimizu |
| author_sort | Hugo Marques |
| collection | DOAJ |
| description | The functionalization of polymers with sulfonate groups has many important uses, ranging from biomedical applications to detergency properties used in oil-recovery processes. In this work, several ionic liquids (ILs) combining 1-alkyl-3-methylimidazolium cations [C<i><sub>n</sub></i>C<sub>1</sub>im]<sup>+</sup> (4 ≤ <i>n</i> ≤ 8) with alkyl-sulfonate anions [C<i><sub>m</sub></i>SO<sub>3</sub>]<sup>−</sup> (4 ≤ <i>m</i> ≤ 8) have been studied using molecular dynamics simulations, totalizing nine ionic liquids belonging to two homologous series. The radial distribution functions, structure factors, aggregation analyses, and spatial distribution functions reveal that the increase in aliphatic chain length induces no significant change in the structure of the polar network of the ILs. However, for imidazolium cations and sulfonate anions with shorter alkyl chains, the nonpolar organization is conditioned by the forces acting on the polar domains, namely, electrostatic interactions and hydrogen bonding. |
| first_indexed | 2024-03-11T07:17:41Z |
| format | Article |
| id | doaj.art-756fbb01b3074b958e83537fe57687fc |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-11T07:17:41Z |
| publishDate | 2023-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-756fbb01b3074b958e83537fe57687fc2023-11-17T08:11:54ZengMDPI AGMolecules1420-30492023-02-01285209410.3390/molecules28052094The Nanostructure of Alkyl-Sulfonate Ionic Liquids: Two 1-Alkyl-3-methylimidazolium Alkyl-Sulfonate Homologous SeriesHugo Marques0José Nuno Canongia Lopes1Adilson Alves de Freitas2Karina Shimizu3Centro de Química Estrutural, Institute of Molecular Sciences, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, PortugalCentro de Química Estrutural, Institute of Molecular Sciences, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, PortugalCentro de Química Estrutural, Institute of Molecular Sciences, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, PortugalCentro de Química Estrutural, Institute of Molecular Sciences, Instituto Superior Técnico, Universidade de Lisboa, Av. Rovisco Pais, 1049-001 Lisboa, PortugalThe functionalization of polymers with sulfonate groups has many important uses, ranging from biomedical applications to detergency properties used in oil-recovery processes. In this work, several ionic liquids (ILs) combining 1-alkyl-3-methylimidazolium cations [C<i><sub>n</sub></i>C<sub>1</sub>im]<sup>+</sup> (4 ≤ <i>n</i> ≤ 8) with alkyl-sulfonate anions [C<i><sub>m</sub></i>SO<sub>3</sub>]<sup>−</sup> (4 ≤ <i>m</i> ≤ 8) have been studied using molecular dynamics simulations, totalizing nine ionic liquids belonging to two homologous series. The radial distribution functions, structure factors, aggregation analyses, and spatial distribution functions reveal that the increase in aliphatic chain length induces no significant change in the structure of the polar network of the ILs. However, for imidazolium cations and sulfonate anions with shorter alkyl chains, the nonpolar organization is conditioned by the forces acting on the polar domains, namely, electrostatic interactions and hydrogen bonding.https://www.mdpi.com/1420-3049/28/5/2094sulfonateodd–even effectmolecular dynamicsnanostructurecoiling |
| spellingShingle | Hugo Marques José Nuno Canongia Lopes Adilson Alves de Freitas Karina Shimizu The Nanostructure of Alkyl-Sulfonate Ionic Liquids: Two 1-Alkyl-3-methylimidazolium Alkyl-Sulfonate Homologous Series Molecules sulfonate odd–even effect molecular dynamics nanostructure coiling |
| title | The Nanostructure of Alkyl-Sulfonate Ionic Liquids: Two 1-Alkyl-3-methylimidazolium Alkyl-Sulfonate Homologous Series |
| title_full | The Nanostructure of Alkyl-Sulfonate Ionic Liquids: Two 1-Alkyl-3-methylimidazolium Alkyl-Sulfonate Homologous Series |
| title_fullStr | The Nanostructure of Alkyl-Sulfonate Ionic Liquids: Two 1-Alkyl-3-methylimidazolium Alkyl-Sulfonate Homologous Series |
| title_full_unstemmed | The Nanostructure of Alkyl-Sulfonate Ionic Liquids: Two 1-Alkyl-3-methylimidazolium Alkyl-Sulfonate Homologous Series |
| title_short | The Nanostructure of Alkyl-Sulfonate Ionic Liquids: Two 1-Alkyl-3-methylimidazolium Alkyl-Sulfonate Homologous Series |
| title_sort | nanostructure of alkyl sulfonate ionic liquids two 1 alkyl 3 methylimidazolium alkyl sulfonate homologous series |
| topic | sulfonate odd–even effect molecular dynamics nanostructure coiling |
| url | https://www.mdpi.com/1420-3049/28/5/2094 |
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