Plasma degradation of water organic pollutants: Ab initio molecular dynamics simulations and experiments

Abstract

Ab initio molecular dynamics simulations and experiments were carried out to study the interaction between plasma-produced hydroxyl radicals and organic pollutant molecules in wastewater. The simulation method was validated on the degradation products of phenol and further applied to the more complex molecule of sulfamethoxazole (SMX). The comparison with experimentally detected intermediate products obtained during plasma treatment of SMX solutions confirms the hydroxylation of the benzene and isoxazole rings observed in some of the simulations.