Study of photo-oxidative reactivity of sunscreening agents based on photo-oxidation of uric acid by kinetic Monte Carlo simulation.
In the present study, the mechanism of free radical production by light-reflective agents in sunscreens (TiO2, ZnO and ZrO2) was obtained by applying kinetic Monte Carlo simulation. The values of the rate constants for each step of the suggested mechanism have been obtained by simulation. The effect of the initial concentration of mineral oxides and uric acid on the rate of uric acid photo-oxidation by irradiation of some sun care agents has been studied. The kinetic Monte Carlo simulation results agree qualitatively with the existing experimental data for the production of free radicals by sun care agents.
Department of Physical Chemistry, Faculty of chemistry, University of Kashan, Kashan, Islamic Republic of Iran.
Hamed
H
Moradmand Jalali
Department of Physical Chemistry, Faculty of chemistry, University of Kashan, Kashan, Islamic Republic of Iran. Electronic address: hbashiri@kashanu.ac.ir.
Hadis
H
Bashiri
Department of Physical Chemistry, Faculty of chemistry, University of Kashan, Kashan, Islamic Republic of Iran.
Hossein
H
Rasa
D003198:Computer Simulation; D007700:Kinetics; D008027:Light; D008903:Minerals / Q000737:chemistry; D009010:Monte Carlo Method; D010084:Oxidation-Reduction / Q000528:radiation effects; D013473:Sunscreening Agents / Q000494:pharmacology*; D014527:Uric Acid / Q000528:radiation effects*
D008903:Minerals; D013473:Sunscreening Agents; D014527:Uric Acid
Kinetic Monte Carlo simulation; Mechanism; Metal oxides; Photo-oxidation; Reactive oxygen species; Uric acid