Study of Photocatalytic Degradation for Water Filtration Using Computational Analysis

In this paper, open-source molecular editing programs such as Avogadro and Gaussian with an auto-optimization feature that can calculate the theoretical values of a molecule’s physicochemical properties are used to model the nano-scaled compounds for water filtration.

First, the types of nanoscaled molecules such as porphyrins and carbon nanotubes for water purification were chosen, and the structures of each molecule with functional groups were studied using a computer program. By using the program, the Optimized Energy(OE, kJ/mol), Dipole Moment(DM, Debye), and Electrostatic potential maps(EPMs) were measured, and the chemical and physical properties were compared to each other for their efficiencies, such as activity and stability. The program enables us to build virtually any biochemical compounds and will find the thermodynamic stability or safety of the nanoparticles can be assessed by optimal Enthalpy(kJ/mol), and the activity of the compounds is determined by the values of Dipole Moment(DM, Debye) and Electrostatic potential maps(EPMs).