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Reactive oxygen species (ROS) are reactive molecules which are produced normally by metabolic reactions. 2,7-Dichlorofluorescein diacetate (DCHF-DA) assay is used to determine intracellular levels of ROS in cancer cells. In the present study, the mechanism and kinetic parameters of this determination are obtained by kinetic Monte Carlo simulation. The values of the rate constants for the suggested mechanism were obtained by simulation. Then, the effect of DCHF-DA concentration on the rate of reaction was studied. According to the results, the product concentration should increase on increasing the DCHF-DA concentration. In addition, the effect of ROS concentration on the rate of reaction was determined.

We applied kinetic Monte Carlo simulation to study the kinetics and mechanisms of the degradation of the organic pollutants ethylene glycol and phenol by iron(iii) nanoparticles and hydrogen peroxide as the catalytic system.

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Kinetic Monte Carlo modeling was employed to investigate the kinetics and photodecomposition mechanism of sulfamethazine, ciprofloxacin, sulfathiazole, and amoxicillin antibiotics by the photo-Fenton process (iron(III) citrate/hydrogen peroxide in the presence of UV irradiation). The reaction kinetic mechanisms of each photo-Fenton degradation mentioned above have been achieved. The rate constants values for each step of the reaction mechanisms (including photo-Fenton process of antibiotics) were obtained as adjustable parameters by kinetic Monte Carlo simulation. The optimized values of iron(III) citrate and hydrogen peroxide were investigated through the obtaining the effect of their initial amounts on the rate of antibiotic elimination utilizing kinetic Monte Carlo simulation. The perfect agreement is observed between the simulation results and the experimental photo-Fenton data for the systems above.

Kinetic Monte Carlo modeling was employed as a powerful tool to kinetically investigate of antibiotics removal by photo-Fenton process (iron(III) citrate/ hydrogen peroxide in the presence of UV irradiation). Sulfamethazine, ciprofloxacin, sulfathiazole and amoxicillin are the antibiotics which were studied in this investigation. The kinetic mechanism of the photo-Fenton degradation was found by Monte Carlo simulation for several studied antibiotics including sulfamethazine, ciprofloxacin, sulfathiazole and amoxicillin. Also the rate constants values of each step in the suggested mechanism were acquired for these antibiotics through the simulation. Optimized values of Fe(III) citrate and hydrogen peroxide were attained through obtaining the effect of their initial amounts on the rate of antibiotics elimination by utilizing kinetic Monte Carlo simulation. The perfect agreement is observed between the simulation results and the experimental photo-Fenton data for the systems above.

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