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    Atomistic insight into the behavior of ions at an oil-bearing hydrated calcite surface: implication to ion-engineered waterflooding

    , Article Energy and Fuels ; Volume 35, Issue 16 , 2021 , Pages 13039-13054 ; 08870624 (ISSN) Badizad, M. H ; Koleini, M. M ; Greenwell, H. C ; Ayatollahi, S ; Ghazanfari, M. H ; Sharif University of Technology
    American Chemical Society  2021
    This research provides an atomistic picture of the role of ions in modulating the microstructural features of an oil-contaminated calcite surface. This is of crucial importance for the rational design of ion-engineered waterflooding, a promising technique for enhancing oil recovery from carbonate reservoirs. Inspired by a conventional lab-scale procedure, an integrated series of molecular dynamics (MD) simulations were carried out to resolve the relative contribution of the major ionic constituent of natural brines (i.e., Na+, Cl-, Mg2+, Ca2+, and SO42-) when soaking an oil-bearing calcite surface in different electrolyte solutions of same salinity, namely, CaCl2, MgCl2, Na2SO4, MgSO4, and...