openalexNext Materials2026-07-25
Molecular dynamics screening of water desalination through a graphdiyne–Ti3C2F2 Janus-type bilayer membrane: Observed salt rejection and water permeation under accelerated conditions
Nour El Haq El Macouti, Mohamed El Bouanounou, Abdelmajid Assila, E.K. Hlil, Y. Boughaleb, Mouhaydine Tlemçani, et al.
Classical molecular dynamics simulations were used as a preliminary mechanistic screening tool to examine water desalination through an asymmetric graphdiyne–Ti 3 C 2 F 2 Janus-type bilayer membrane. A single 10 ns trajectory was performed at 300 K using a 0.6 M NaCl feed solutio…