Graphene Nanopores Enhance Water Evaporation from Salt Solutions: Exploring the Effects of Ions and Concentration

With increased water stress, the development of clean water technologies is an active area of research. Evaporation-based solutions offer the advantage of low energy consumption, and recently a 10-30 fold enhancement in water evaporation flux has been observed through Å-scale graphene nanopores (Lee, W.-C., et al., ACS Nano 2022, 16(9), 15382). Herein, using molecular dynamics simulations, we examine the suitability of Å-scale graphene nanopores in enhancing water evaporation from salt solutions (LiCl, NaCl, and KCl). Cation-π interactions between ions and the surface of nanoporous graphene are found to significantly influence ion populations in the nanopore vicinity, leading to varied water evaporation fluxes from different salt solutions. The highest water evaporation flux was observed for KCl solutions, followed by NaCl and LiCl solutions, with the differences reducing at lower concentrations. Relative to the bare liquid-vapor interface, 4.54 Å nanopores exhibit the highest evaporation flux enhancements ranging from 7 to 11, with an enhancement of 10.8 obtained for 0.6 M NaCl solution, which closely resembles seawater compositions. Functionalized nanopores induce short-lived water-water hydrogen bonds and reduce surface tension at the liquid-vapor interface, thereby lowering the free energy barrier for water evaporation with a negligible effect on the ion hydration dynamics. These findings can aid in developing green technologies for desalination and separation processes with low thermal energy input.