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Study on Efficiency of Nanoparticles for Water Purification Using Molecular Editing Programs and Computational Analysis

October 25, 2022
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Abstract: 

The purpose of this project is to study the potential use of nano-scaled chemicals by testing their efficiency and effectiveness for water purification. The efficiency of these chemicals can be measured by analyzing their physicochemical properties such as optimization energy, dipole moment, and electrostatic map. The electrostatic map visualizes the charge distribution throughout the molecule, the dipole shows the charge difference within an unequally shared bond, and optimization energy shows the levels of stability of the molecules. Molecular editing computer programs were used to measure the optimized geometries and chemical properties in this paper. The modeled structures and atomic properties were analyzed by using electron density theory and considering the stereochemical effects of the molecules

The Avogadro software which is an open-source molecular editing program equipped with auto-optimization features was used in the stereochemical analysis. The program determines the theoretical values of a certain structure’s atomic properties, such as enthalpy, bond strength, and electron distributions through the Density Functional Theory (DFT). This software allows users to build virtually any molecule and optimize its geometry according to various force field options. In this project, the surface-functionalized Carbon Nanotubes(CNTs) and hydrated Fullerenes were modeled and analyzed.

Keywords: Water quality, Purification, Molecular editing program, Avogadro, Density Functional Theory (DFT), Carbon Nanotubes(CNTs)


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