Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding

Abstract This paper resolve the salinity-dependent interactions of polar components of crude oil at calcite-brine interface in atomic resolution. Molecular dynamics simulations carried out on the present study showed that ordered water monolayers develop immediate to a calcite substrate in contact w...

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Autores principales:	Mohammad Mehdi Koleini, Mohammad Hasan Badizad, Hassan Mahani, Ali Mirzaalian Dastjerdi, Shahab Ayatollahi, Mohammad Hossein Ghazanfari
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/622a470134914cea9fd0b661aca46f59
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spelling	oai:doaj.org-article:622a470134914cea9fd0b661aca46f592021-12-02T17:34:31ZAtomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding10.1038/s41598-021-91402-02045-2322https://doaj.org/article/622a470134914cea9fd0b661aca46f592021-06-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-91402-0https://doaj.org/toc/2045-2322Abstract This paper resolve the salinity-dependent interactions of polar components of crude oil at calcite-brine interface in atomic resolution. Molecular dynamics simulations carried out on the present study showed that ordered water monolayers develop immediate to a calcite substrate in contact with a saline solution. Carboxylic compounds, herein represented by benzoic acid (BA), penetrate into those hydration layers and directly linking to the calcite surface. Through a mechanism termed screening effect, development of hydrogen bonding between –COOH functional groups of BA and carbonate groups is inhibited by formation of a positively-charged Na+ layer over CaCO3 surface. Contrary to the common perception, a sodium-depleted solution potentially intensifies surface adsorption of polar hydrocarbons onto carbonate substrates; thus, shifting wetting characteristic to hydrophobic condition. In the context of enhanced oil recovery, an ion-engineered waterflooding would be more effective than injecting a solely diluted saltwater.Mohammad Mehdi KoleiniMohammad Hasan BadizadHassan MahaniAli Mirzaalian DastjerdiShahab AyatollahiMohammad Hossein GhazanfariNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-17 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Mohammad Mehdi Koleini Mohammad Hasan Badizad Hassan Mahani Ali Mirzaalian Dastjerdi Shahab Ayatollahi Mohammad Hossein Ghazanfari Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding
description	Abstract This paper resolve the salinity-dependent interactions of polar components of crude oil at calcite-brine interface in atomic resolution. Molecular dynamics simulations carried out on the present study showed that ordered water monolayers develop immediate to a calcite substrate in contact with a saline solution. Carboxylic compounds, herein represented by benzoic acid (BA), penetrate into those hydration layers and directly linking to the calcite surface. Through a mechanism termed screening effect, development of hydrogen bonding between –COOH functional groups of BA and carbonate groups is inhibited by formation of a positively-charged Na+ layer over CaCO3 surface. Contrary to the common perception, a sodium-depleted solution potentially intensifies surface adsorption of polar hydrocarbons onto carbonate substrates; thus, shifting wetting characteristic to hydrophobic condition. In the context of enhanced oil recovery, an ion-engineered waterflooding would be more effective than injecting a solely diluted saltwater.
format	article
author	Mohammad Mehdi Koleini Mohammad Hasan Badizad Hassan Mahani Ali Mirzaalian Dastjerdi Shahab Ayatollahi Mohammad Hossein Ghazanfari
author_facet	Mohammad Mehdi Koleini Mohammad Hasan Badizad Hassan Mahani Ali Mirzaalian Dastjerdi Shahab Ayatollahi Mohammad Hossein Ghazanfari
author_sort	Mohammad Mehdi Koleini
title	Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding
title_short	Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding
title_full	Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding
title_fullStr	Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding
title_full_unstemmed	Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding
title_sort	atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/622a470134914cea9fd0b661aca46f59
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_version_	1718379942933168128

Atomistic insight into salinity dependent preferential binding of polar aromatics to calcite/brine interface: implications to low salinity waterflooding

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