Abstract
In this research, molecular dynamics simulations were employed to unravel the transmission mechanisms of chloride ions and sodium ions throughout ettringite nanopores as exposed to an external electric field 0–0.04 V/Å. The current was generated by the directional migration of cations and anions, proportional to the intensity of electric field, among which chlorides account for 80% while sodium contributes little. The migration of sodium ions was limited as a result of the attraction from the oxygen atoms in the sulfate ions on the ettringite surface. This effect weakened due to the increase in the electric field intensity. Furthermore, the relocation rate of ions may obey in the following ranking: Cl− > Ow > Na+. The development of this work can reveal the mechanism of ion migration and diffusion inside the pores of concrete during the application of the electrochemical desalination method, which has a guiding significance for the durability design of concrete structures.
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