Cargando…

Modelling how incorporation of divalent cations affects calcite wettability–implications for biomineralisation and oil recovery

Using density functional theory and geochemical speciation modelling, we predicted how solid-fluid interfacial energy is changed, when divalent cations substitute into a calcite surface. The effect on wettability can be dramatic. Trace metal uptake can impact organic compound adsorption, with effect...

Descripción completa

Detalles Bibliográficos
Autores principales: Andersson, M. P., Dideriksen, K., Sakuma, H., Stipp, S. L. S.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4926276/
https://www.ncbi.nlm.nih.gov/pubmed/27352933
http://dx.doi.org/10.1038/srep28854
_version_ 1782440077619625984
author Andersson, M. P.
Dideriksen, K.
Sakuma, H.
Stipp, S. L. S.
author_facet Andersson, M. P.
Dideriksen, K.
Sakuma, H.
Stipp, S. L. S.
author_sort Andersson, M. P.
collection PubMed
description Using density functional theory and geochemical speciation modelling, we predicted how solid-fluid interfacial energy is changed, when divalent cations substitute into a calcite surface. The effect on wettability can be dramatic. Trace metal uptake can impact organic compound adsorption, with effects for example, on the ability of organisms to control crystal growth and our ability to predict the wettability of pore surfaces. Wettability influences how easily an organic phase can be removed from a surface, either organic compounds from contaminated soil or crude oil from a reservoir. In our simulations, transition metals substituted exothermically into calcite and more favourably into sites at the surface than in the bulk, meaning that surface properties are more strongly affected than results from bulk experiments imply. As a result of divalent cation substitution, calcite-fluid interfacial energy is significantly altered, enough to change macroscopic contact angle by tens of degrees. Substitution of Sr, Ba and Pb makes surfaces more hydrophobic. With substitution of Mg and the transition metals, calcite becomes more hydrophilic, weakening organic compound adsorption. For biomineralisation, this provides a switch for turning on and off the activity of organic crystal growth inhibitors, thereby controlling the shape of the associated mineral phase.
format Online
Article
Text
id pubmed-4926276
institution National Center for Biotechnology Information
language English
publishDate 2016
publisher Nature Publishing Group
record_format MEDLINE/PubMed
spelling pubmed-49262762016-07-01 Modelling how incorporation of divalent cations affects calcite wettability–implications for biomineralisation and oil recovery Andersson, M. P. Dideriksen, K. Sakuma, H. Stipp, S. L. S. Sci Rep Article Using density functional theory and geochemical speciation modelling, we predicted how solid-fluid interfacial energy is changed, when divalent cations substitute into a calcite surface. The effect on wettability can be dramatic. Trace metal uptake can impact organic compound adsorption, with effects for example, on the ability of organisms to control crystal growth and our ability to predict the wettability of pore surfaces. Wettability influences how easily an organic phase can be removed from a surface, either organic compounds from contaminated soil or crude oil from a reservoir. In our simulations, transition metals substituted exothermically into calcite and more favourably into sites at the surface than in the bulk, meaning that surface properties are more strongly affected than results from bulk experiments imply. As a result of divalent cation substitution, calcite-fluid interfacial energy is significantly altered, enough to change macroscopic contact angle by tens of degrees. Substitution of Sr, Ba and Pb makes surfaces more hydrophobic. With substitution of Mg and the transition metals, calcite becomes more hydrophilic, weakening organic compound adsorption. For biomineralisation, this provides a switch for turning on and off the activity of organic crystal growth inhibitors, thereby controlling the shape of the associated mineral phase. Nature Publishing Group 2016-06-29 /pmc/articles/PMC4926276/ /pubmed/27352933 http://dx.doi.org/10.1038/srep28854 Text en Copyright © 2016, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Andersson, M. P.
Dideriksen, K.
Sakuma, H.
Stipp, S. L. S.
Modelling how incorporation of divalent cations affects calcite wettability–implications for biomineralisation and oil recovery
title Modelling how incorporation of divalent cations affects calcite wettability–implications for biomineralisation and oil recovery
title_full Modelling how incorporation of divalent cations affects calcite wettability–implications for biomineralisation and oil recovery
title_fullStr Modelling how incorporation of divalent cations affects calcite wettability–implications for biomineralisation and oil recovery
title_full_unstemmed Modelling how incorporation of divalent cations affects calcite wettability–implications for biomineralisation and oil recovery
title_short Modelling how incorporation of divalent cations affects calcite wettability–implications for biomineralisation and oil recovery
title_sort modelling how incorporation of divalent cations affects calcite wettability–implications for biomineralisation and oil recovery
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4926276/
https://www.ncbi.nlm.nih.gov/pubmed/27352933
http://dx.doi.org/10.1038/srep28854
work_keys_str_mv AT anderssonmp modellinghowincorporationofdivalentcationsaffectscalcitewettabilityimplicationsforbiomineralisationandoilrecovery
AT dideriksenk modellinghowincorporationofdivalentcationsaffectscalcitewettabilityimplicationsforbiomineralisationandoilrecovery
AT sakumah modellinghowincorporationofdivalentcationsaffectscalcitewettabilityimplicationsforbiomineralisationandoilrecovery
AT stippsls modellinghowincorporationofdivalentcationsaffectscalcitewettabilityimplicationsforbiomineralisationandoilrecovery