Molecular Dynamics Study and on the Design of Graphene-Tio₂ Nanotube Membranes for Water Desalination

Understanding the atomic behavior of water on grapheme-titanium dioxide nanotubes (G-TiO₂NT) is crucial for future graphene/TiO₂NT water desalination applications. We use the molecular dynamics approach to mimic the physical behavior of liquid crystals with accurate atomic organization utilizing Tersoff and LJ force fields in this paper. Using molecular dynamics modeling, we studied the influence of TiO₂NT and G on the performance of the membrane in this study. To characterize their interactions, each liquid molecule is represented by an SPCE medel in this manner. We investigate the physical characteristics of water on TiO₂NT with a diameter of 14 using molecular dynamics simulations. The time it took for the desired system to attain equilibrium was calculated using factors like kinetic and potential energy. We demonstrate that a graphene-TiO₂ nanotube (G-TiO₂NT) membrane may operate as a nano filter to remove Na⁺ and Cl^- ions from NaCl solutions with a 98 percent efficiency. The intensities of the peak of the O-O and H-H has a similar radial distribution function (RDF). Finally, our findings suggest that the graphene-TiO₂NT membrane can perform well in real-world situations.