in this work, the divalent cation adsorption on the periphery of the large pore in monolayer graphene oxide membranes acts on water desalination have been studied using molecular dynamics simulations. it reports that the presence of the divalent cation on the rim of the pore can not only reduce the amount of the salt ions located in the region around the pore but also prolong their permeation time across the pore, subsequently leading to the remarkable enhancement of the salt rejection rate. moreover, the role of graphene oxidation degree on water desalination is also elucidated. the water desalination performance of the pore with adsorbed divalent cation is more robust against oxidation degree variation. this result offers significant instructions to the excogitation of the new nanoporous graphene oxide membranes for high-performance water desalination. even if the results of the manuscript are potentially interesting, there are still some problems that are not stated clearly. for this reason, the publication of the manuscript in the present until the present points are addressed:

(1) how the mg 2+ ions fixed near the pore in the simulations? how to maintain the stability of mg 2+ ions in md simulations?
(2) how does salt ion distribution affect salt rejection rate? is there a quantitative relationship?
(3) authors reported that the pore exhibits an excellent desalination performance at some certain oxidation. can this optimized parameter be defined in md simulation? 返回小木蟲查看更多