Bulletin of the American Physical Society
Mid-Atlantic Section 2022 Meeting
Volume 67, Number 20
Friday–Sunday, December 2–4, 2022; University Park, PA, Pennsylvania State University
Session F01: Poster Session
4:30 PM–4:30 PM,
Saturday, December 3, 2022
Pennsylvania State University
Room: Huck Life Sciences Bld 301, 3rd Flr Bridge
Abstract: F01.00006 : Study of Photocatalytic Degradation for Water Filtration Using Computational Analysis
Presenter:
Jaeyoon Richard Kim
(Westminster School)
Author:
Jaeyoon Richard Kim
(Westminster School)
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).
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