Kinetically Investigation of Ibuprofen Ozonation Catalyzed by Graphene Oxide/Fe3O4: A Monte Carlo Simulation

Kinetic Monte Carlo modeling was employed as a powerful tool to kinetically investigate of ibuprofen removal by direct ozonation (O-3 alone) and heterogeneous catalytic ozonation (graphene oxide and graphene oxide loaded with Fe3O4). The kinetic mechanisms and the values of rate constants for each step of the suggested mechanisms were found by Monte Carlo simulation. The graphene oxide loaded with Fe3O4 displays a significant role as a heterogeneous catalyst in the ozonation of ibuprofen by enhancing the reactivity of ibuprofen drug and O-3 on the graphene oxide surface. Optimized values of catalysts and O-3 were attained through obtaining the effect of initial O(3 )and catalyst amounts on the rate of ibuprofen elimination utilizing kinetic Monte Carlo simulation. The simulation outcomes of the present investigation demonstrate satisfactory agreement with the experimental ozonation data for the systems above.