Molecular dynamics simulations of the effect of starch on transport of water and ions through graphene nanopores

Context: We use molecular dynamics simulations to unravel the molecular level mechanisms underlying the structure and dynamics of water and ions flowing through nanoporous starch-graphene membranes. Our findings indicate that there is a significant tendency for the formation of short-range order in close proximity to the graphene membrane surface. This leads to a greater concentration of water and ions, suggesting strong interactions between the membrane and the saltwater solution. Furthermore, we found that the starch-graphene membrane was most efficient in sieving out ions when the starch loading is 15 wt.%, and the pore diameter is 14 Å. At these conditions, the starch-graphene membrane showed a high water transport rate and maintained a high level of ion rejection. Methods: We investigated the effect of loading of starch and the pore diameter on the pressure-induced transport, structure, and dynamics of Na+, Cl−, and water using the GROMACS 2021.4 package. We further analyze the density profiles of water and ions in the context of ion-polymer and water-polymer interactions and provide mechanistic insights into the piston-induced flow of saltwater through the starch-graphene membranes using Visual Molecular Dynamics (VMD) software. Graphical Abstract: (Figure presented.).