Numerical Study of Water Purification Process via Improved Ni-Si Metallic Substrate with TiO2 Nanobarriers: Molecular Dynamics Approach

Abstract

Nanostructure refers to materials or objects with dimensions on the nanometer scale, exhibiting unique properties due to their small size, with potential applications in atomic purification procedures. In current research, we used TiO2 nano barriers for improve water purification performance of Ni-Si metallic substrate. For this purpose, molecular dynamics (MD) approach used for 20 ns in two main phases. In first 10 ns, equilibrium phase of aqueous environment-atomic substrate detected. Next, the purification process of designed samples described with micro-canonical ensemble. MD outputs in this section predicted rectangular and cubic TiO2 nano barriers performed appropriately. Numerically, the water purification efficiency converged to 89% and 83% by using rectangular and cubic nano barriers, respectively. Physically, this appropriate performance arises from attraction force between designed atomic substrate and H2O molecules. Also, MD results introduced nano barriers shape as an important parameter in manipulation of water purification procedure. So, this structural parameter should be supposed in actual applications.