基于尿酸光氧化的动力学蒙特卡罗模拟研究防晒剂的光氧化反应活性
Study of photo-oxidative reactivity of sunscreening agents based on photo-oxidation of uric acid by kinetic Monte Carlo simulation.
作者信息
Moradmand Jalali Hamed, Bashiri Hadis, Rasa Hossein
机构信息
Department of Physical Chemistry, Faculty of chemistry, University of Kashan, Kashan, Islamic Republic of Iran.
Department of Physical Chemistry, Faculty of chemistry, University of Kashan, Kashan, Islamic Republic of Iran.
出版信息
Mater Sci Eng C Mater Biol Appl. 2015 May;50:59-63. doi: 10.1016/j.msec.2015.01.096. Epub 2015 Feb 2.
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.
在本研究中，通过应用动力学蒙特卡罗模拟获得了防晒剂（TiO₂、ZnO和ZrO₂）中光反射剂产生自由基的机制。通过模拟得到了所提出机制各步骤的速率常数。研究了矿物氧化物和尿酸的初始浓度对一些防晒剂辐照下尿酸光氧化速率的影响。动力学蒙特卡罗模拟结果与防晒剂产生自由基的现有实验数据在定性上相符。
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