Dynamic Properties of Water inside Graphene Oxide Membranes (2108.10836v1)

Abstract: Separation of salt ions from seawater using graphene oxide (GO) membrane is an emerging desalination method. Here, we investigate the dynamic behavior of water, sodium, and chloride ions inside GO membrane using a computational approach. First, we developed four different models of GO membrane with different distances between GO sheets (0.7, 0.9, 1.1, and 1.3 nm), and performed molecular dynamics (MD) simulations of water inside each membrane for 20 ns. With the analysis of the mean squared displacement of water and the Einstein relation equation for diffusion, we measured the diffusion coefficient of water in each membrane. We found that the diffusion coefficient of water inside the GO membrane decreased as the distance between sheets (d) decreased. The measured diffusion coefficients (in unit of 0.00001 (cm*cm)/sec) of water are 0.03 (d = 0.7 nm), 0.91 (d = 0.9 nm), 1.18 (d = 1.1 nm), and 1.49 (d = 1.3 nm), whereas it is 2.49 for bulk water. Second, for analyzing the desalination performance of each membrane, we also calculated the free energy profile of penetration of water, sodium, and chloride ions via the interlayer of the membrane. The free energy profile of penetration revealed that the optimum interlayer distance between GO sheets for desalination is 0.9 ~ 1.1 nm. With 0.9 and 1.1 nm interlayer distance between GO sheets, the free energy barrier of membrane penetration of water is negligible, where it is 2 ~ 4 kcal/mol for sodium or chloride ions. We believe that our simulation results would be a significant contribution to designing a new GO-based membrane for desalination.