Insight into plasma degradation of paracetamol in water using a reactive molecular dynamics approach

Plasma-produced reactive oxygen and nitrogen species are expected to promote micropollutant degradation in water more generally liquids. Among these species, the hydroxyl radical (HO•) is recognized as being most efficient. Molecular dynamics simulations were carried out determine reaction steps of HO• interaction with paracetamol molecule water, a pharmaceutical residue that frequently detected surface tap well documented. Calculations performed at various temperatures oxidation pathways, intermediate final products identified. Assuming ratio 10% it was found local temperature 2500 K required decompose CO, H2O, NH3, C2H2.