Vertically aligned carbon nanotubes for monovalent cation selective membranes designed by in silico experiments

G. DE LUCA; J. LUQUE DI SALVO; A. CIPOLLINA; G.L. LUQUE; A. FUOCO; E.P.M. LEIVA; G. MICALE

DESALINATION

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2022

0011-9164

any membrane-based ion separation technologies require monovalent cations selectivity. However, available membranes usually show limited specific ion selectivity. In order to provide basic information on the membrane ion selectivity, the confinement effect on narrow pores disrupting the ion hydration is investigated in this work, with the aim to provide a new alternative to classical Cation Exchange Membranes (CEM). Starting from solvated cations structures used as templates and obtained by a quantum approach, Single-Wall Carbon Nanotubes (SWCNT) with ad-hoc designed diameters were chosen to perform in-silico experiments of single-cation permeation through CNT by means of Molecular Dynamics simulations, for which partial charges at nanotube inlets were parametrized through ab initio calculations. Cations´ trajectories and energy decomposition analysis suggest that 100 % perm-selectivity towards Na+ with respect to Ca2+ and Mg2+ is virtually attainable with CNT of 1.33 nm diameter. Int