Résumé
Nanoporous Carbon Electrode(NPCE) owing to its high surface area1, excellent electrical conductivity2,chemical stability and tunable pore size distribution hold significant promise in water desalinationapplications. The Porous structure of these electrodes play a crucial role in enhancing the efficiency andcapacity of capacitive desalination devices. By modifying the electrodes interface, the dynamics ofelectrolytes can be influenced (ion diffusion, dehydration, adsorption, desorption), thereby impactingdesalination performance.As shown in Figure 1, this study aims to investigate the interactions between NPCE electrodes and sodiumchloride electrolyte in an aqueous environment. Molecular dynamics is a potential tool to explore/predictthe behaviour of the ions/water molecules with the electrode interface. In this investigation, two distinctmolecular models of NPCE electrodes are examined: one featuring a hydrophobic interface devoid of surfacehydrogens, and the other characterised by a hydrophilic interface with surface hydrogens. Variations in theadsorption and intercalation of sodium and chlorine ions at the electrode interface are observed betweenthe two surfaces, with the hydrophobic interface demonstrating profound effects compared to thehydrophilic counterpart. Hence, the inferences drawn from MD simulations can aid in designing the electrodefor improved water desalination performance.