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The impact of salinity on the interfacial structuring of an aromatic acid at the calcite/brine interface: an atomistic view on low salinity effect
, Article Journal of Physical Chemistry B ; Volume 124, Issue 1 , December , 2020 , Pages 224-233 ; Badizad, M. H ; Hartkamp, R ; Ayatollahi, S ; Ghazanfari, M. H ; Sharif University of Technology
American Chemical Society
2020
Abstract
This study aims to elucidate the impact of salinity on the interactions governing the adsorption of polar aromatic oil compounds onto calcite. To this end, molecular dynamics simulations were employed to assess adsorption of a model polar organic molecule (deprotonated benzoic acid, benzoate) on the calcite surface in NaCl brines of different concentration levels, namely, deionized water (DW), low-salinity water (LS, 5000 ppm), and sea water (SW; 45,000 ppm). Calcite was found to be completely covered by several well-ordered water layers. The top hydration layer is very compact and prevents direct adsorption of benzoates onto the substrate. Instead, Na+ ions form a distinct positively...