Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface

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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Published in:Condensed Matter Physics
Date:2016
Main Authors: Nunez-Rojas, E., Dominguez, H.
Format: Article
Language:English
Published: Інститут фізики конденсованих систем НАН України 2016
Online Access:https://nasplib.isofts.kiev.ua/handle/123456789/155781
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Journal Title:Digital Library of Periodicals of National Academy of Sciences of Ukraine
Cite this: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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Digital Library of Periodicals of National Academy of Sciences of Ukraine
id nasplib_isofts_kiev_ua-123456789-155781
record_format dspace
spelling Nunez-Rojas, E.
Dominguez, H.
2019-06-17T12:28:14Z
2019-06-17T12:28:14Z
2016
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
https://nasplib.isofts.kiev.ua/handle/123456789/155781
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.
HD acknowledges support from DGAPA-UNAM-Mexico and Conacyt-Mexico for sabbatical scholarships. The authors acknowledge support from DGTIC-UNAM for the supercomputer facilities.
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Інститут фізики конденсованих систем НАН України
Condensed Matter Physics
Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface
Чисельнi дослiдження поведiнки анiонних та неiонних сурфактантiв на границi роздiлу мiж двоокисом кремнiю (SiO₂) i водою
Article
published earlier
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection DSpace DC
title Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface
spellingShingle Computational studies on the behaviour of anionic and nonionic surfactants at the SiO₂ (silicon dioxide)/water interface
Nunez-Rojas, E.
Dominguez, H.
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
author Nunez-Rojas, E.
Dominguez, H.
author_facet Nunez-Rojas, E.
Dominguez, H.
publishDate 2016
language English
container_title Condensed Matter Physics
publisher Інститут фізики конденсованих систем НАН України
format Article
title_alt Чисельнi дослiдження поведiнки анiонних та неiонних сурфактантiв на границi роздiлу мiж двоокисом кремнiю (SiO₂) i водою
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. 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.
issn 1607-324X
url https://nasplib.isofts.kiev.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.
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first_indexed 2025-12-02T12:00:17Z
last_indexed 2025-12-02T12:00:17Z
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