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Emulsification of Surfactant on Oil Droplets by Molecular Dynamics Simulation

Heavy oil in crude oil flooding is extremely difficult to extract due to its high viscosity and poor fluidity. In this paper, molecular dynamics simulation was used to study the emulsification behavior of sodium dodecyl sulfonate (SDSn) micelles on heavy oil droplets composed of asphaltenes (ASP) at...

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Autores principales: Cheng, Yaoshuang, Yuan, Shiling
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7412001/
https://www.ncbi.nlm.nih.gov/pubmed/32630093
http://dx.doi.org/10.3390/molecules25133008
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author Cheng, Yaoshuang
Yuan, Shiling
author_facet Cheng, Yaoshuang
Yuan, Shiling
author_sort Cheng, Yaoshuang
collection PubMed
description Heavy oil in crude oil flooding is extremely difficult to extract due to its high viscosity and poor fluidity. In this paper, molecular dynamics simulation was used to study the emulsification behavior of sodium dodecyl sulfonate (SDSn) micelles on heavy oil droplets composed of asphaltenes (ASP) at the molecular level. Some analyzed techniques were used including root mean square displacement, hydrophile-hydrophobic area of an oil droplet, potential of mean force, and the number of hydrogen bonds between oil droplet and water phase. The simulated results showed that the asphaltene with carboxylate groups significantly enhances the hydration layer on the surface of oil droplets, and SDSn molecules can change the strength of the hydration layer around the surface of the oil droplets. The water bridge structure between both polar heads of the surfactant was commonly formed around the hydration layer of the emulsified oil droplet. During the emulsification of heavy oil, the ratio of hydrophilic hydrophobic surface area around an oil droplet is essential. Molecular dynamics method can be considered as a helpful tool for experimental techniques at the molecular level.
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spelling pubmed-74120012020-08-25 Emulsification of Surfactant on Oil Droplets by Molecular Dynamics Simulation Cheng, Yaoshuang Yuan, Shiling Molecules Article Heavy oil in crude oil flooding is extremely difficult to extract due to its high viscosity and poor fluidity. In this paper, molecular dynamics simulation was used to study the emulsification behavior of sodium dodecyl sulfonate (SDSn) micelles on heavy oil droplets composed of asphaltenes (ASP) at the molecular level. Some analyzed techniques were used including root mean square displacement, hydrophile-hydrophobic area of an oil droplet, potential of mean force, and the number of hydrogen bonds between oil droplet and water phase. The simulated results showed that the asphaltene with carboxylate groups significantly enhances the hydration layer on the surface of oil droplets, and SDSn molecules can change the strength of the hydration layer around the surface of the oil droplets. The water bridge structure between both polar heads of the surfactant was commonly formed around the hydration layer of the emulsified oil droplet. During the emulsification of heavy oil, the ratio of hydrophilic hydrophobic surface area around an oil droplet is essential. Molecular dynamics method can be considered as a helpful tool for experimental techniques at the molecular level. MDPI 2020-06-30 /pmc/articles/PMC7412001/ /pubmed/32630093 http://dx.doi.org/10.3390/molecules25133008 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Cheng, Yaoshuang
Yuan, Shiling
Emulsification of Surfactant on Oil Droplets by Molecular Dynamics Simulation
title Emulsification of Surfactant on Oil Droplets by Molecular Dynamics Simulation
title_full Emulsification of Surfactant on Oil Droplets by Molecular Dynamics Simulation
title_fullStr Emulsification of Surfactant on Oil Droplets by Molecular Dynamics Simulation
title_full_unstemmed Emulsification of Surfactant on Oil Droplets by Molecular Dynamics Simulation
title_short Emulsification of Surfactant on Oil Droplets by Molecular Dynamics Simulation
title_sort emulsification of surfactant on oil droplets by molecular dynamics simulation
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7412001/
https://www.ncbi.nlm.nih.gov/pubmed/32630093
http://dx.doi.org/10.3390/molecules25133008
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