The adsorption behavior of zwitterionic surfactant dodecyl sulfobetaine (DBS) on a silica/solution interface with Ca(2+), Mg(2+) existing in aqueous solution is explored by atomistic molecular simulations. The interaction energy contribution of van der Waals and electrostatic potentials in the surfactants/water/silica system are respectively calculated, from which the electrical interaction can be found to play a decisive role in the adsorption tendency of DBS on the silica surface with or without inorganic ions, despite different mechanisms. The distinct decrease of energy has been found to be derived from electrical interaction when DBS adsorb on the silica surface covered by Ca(2+) or Mg(2+). Therefore, it can be predicted that the cationic ions combined on the negatively charged silica surface in a mineral water medium might decrease the adsorption trend of DBS on the silica surface, which has been experimentally proven by TOC measurement. Structural information of the close interface layer and the distribution of water molecules are analyzed after the complete molecular dynamics simulation using a ternary model. Ca(2+) and Mg(2+) combined on the silica surface can reduce the adsorption amount of DBS by preventing the direct interaction between DBS and surface, and bringing about the orientation reversal of DBS molecules to break the order of adsorption interface layer. Furthermore, changes in the status of the water spreading on the silica surface caused by the complexation of cations are also an important reason in the adsorption reduction.
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