Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface
Molecular dynamics simulations to study the behaviour of anionic (Sodium Dodecylsulfate, SDS) and nonionic (Monooleate of Sorbitan, SPAN80) surfactants close to a SiO₂ (silicon dioxide) surface were carried out. Simulations showed that a water layer was first adsorbed on the surface and then the sur...
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| Дата: | 2016 |
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| Автори: | , |
| Формат: | Стаття |
| Мова: | English |
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Інститут фізики конденсованих систем НАН України
2016
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| Назва видання: | Condensed Matter Physics |
| Онлайн доступ: | http://dspace.nbuv.gov.ua/handle/123456789/155781 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Цитувати: | Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface / E. Nunez-Rojas, H. Dominguez // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13602: 1–8. — Бібліогр.: 30 назв. — англ. |
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irk-123456789-1557812019-06-18T01:26:53Z Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface Nunez-Rojas, E. Dominguez, H. Molecular dynamics simulations to study the behaviour of anionic (Sodium Dodecylsulfate, SDS) and nonionic (Monooleate of Sorbitan, SPAN80) surfactants close to a SiO₂ (silicon dioxide) surface were carried out. Simulations showed that a water layer was first adsorbed on the surface and then the surfactants were attached on that layer. Moreover, it was observed that water behaviour close to the surface influenced the surfactant adsorption since a semi-spherical micelle was formed on the SiO₂ surface with SDS molecules whereas a cylindrical micelle was formed with SPAN80 molecules. Adsorption of the micelles was conducted in terms of structural properties (density profiles and angular distributions) and dynamical behaviour (diffusion coefficients) of the systems. Finally, it was also shown that some water molecules moved inside the solid surface and located at specific sites of the solid surface. Виконано моделювання поведiнки анiонних (додецилсульфат натрiю, SDS) та неiонних (монолеат сорбiтану, SPAN80) сурфактантiв поблизу поверхнi SiO₂ (двооксиду кремнiю) методом молекулярної динамiки. Спостерiгаємо, що шар води спочатку адсорбується на поверхнi, а тодi сурфактанти приєднуються до цього шару. Бiльш того, спостережено, що поведiнка води поблизу поверхнi впливає на адсорбцiю суфрактантiв, оскiльки напiв-сферична мiцела утворюється на поверхнi SiO₂ з SDS молекулами, в той час, як цилiндрична мiцела формується у випадку молекул SPAN80. Адсорбцiя мiцел описана структурними властивостями (профiлi густини i кутовi розподiли), а також i в термiнах коефiцiєнтiв дифузiї. Показано, що деякi молекули води проникають всередину твердої поверхнi. 2016 Article Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface / E. Nunez-Rojas, H. Dominguez // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13602: 1–8. — Бібліогр.: 30 назв. — англ. 1607-324X DOI:10.5488/CMP.19.13602 arXiv:1603.02168 PACS: 68.08De, 68.43.Hm, 68.43.Jk http://dspace.nbuv.gov.ua/handle/123456789/155781 en Condensed Matter Physics Інститут фізики конденсованих систем НАН України |
| institution |
Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| collection |
DSpace DC |
| language |
English |
| description |
Molecular dynamics simulations to study the behaviour of anionic (Sodium Dodecylsulfate, SDS) and nonionic (Monooleate of Sorbitan, SPAN80) surfactants close to a SiO₂ (silicon dioxide) surface were carried out. Simulations showed that a water layer was first adsorbed on the surface and then the surfactants were attached on that layer. Moreover, it was observed that water behaviour close to the surface influenced the surfactant adsorption since a semi-spherical micelle was formed on the SiO₂ surface with SDS molecules whereas a cylindrical micelle was formed with SPAN80 molecules. Adsorption of the micelles was conducted in terms of structural properties (density profiles and angular distributions) and dynamical behaviour (diffusion coefficients) of the systems. Finally, it was also shown that some water molecules moved inside the solid surface and located at specific sites of the solid surface. |
| format |
Article |
| author |
Nunez-Rojas, E. Dominguez, H. |
| spellingShingle |
Nunez-Rojas, E. Dominguez, H. Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface Condensed Matter Physics |
| author_facet |
Nunez-Rojas, E. Dominguez, H. |
| author_sort |
Nunez-Rojas, E. |
| title |
Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface |
| title_short |
Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface |
| title_full |
Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface |
| title_fullStr |
Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface |
| title_full_unstemmed |
Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface |
| title_sort |
computational studies on the behaviour of anionic and nonionic surfactants at the sio₂ (silicon dioxide)/water interface |
| publisher |
Інститут фізики конденсованих систем НАН України |
| publishDate |
2016 |
| url |
http://dspace.nbuv.gov.ua/handle/123456789/155781 |
| citation_txt |
Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface / E. Nunez-Rojas, H. Dominguez // Condensed Matter Physics. — 2016. — Т. 19, № 1. — С. 13602: 1–8. — Бібліогр.: 30 назв. — англ. |
| series |
Condensed Matter Physics |
| work_keys_str_mv |
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2023-05-20T17:47:48Z |
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2023-05-20T17:47:48Z |
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