KMC方法定量研究水在二氧化钚表面的吸附行为

Quantificational Study of Water Adsorption on the Surface of PuO_2 by Kinetic Monte Carlo

根据文献数据，拟合得到了水在二氧化钚表面的脱附活化能：0～0．5层为200．0kJ／mol，0．5～1层为135．0kJ／mol，1～2层为47．6kJ／mol，2～3层为43．8 kJ／mol，〉3层为41．1kJ/mol。利用这些参数采用动力学蒙特卡罗方法（kinetic Monte Carlo，KMC）定量研究了水在二氧化钚表面的吸附和脱附行为，计算得到几种常见的吸附曲线：吸附动力学曲线、热脱附谱、吸附等温线和吸附等压线，模拟结果和文献数据吻合较好，误差小于20％。

The dynamic data of water adsorption on the surface of PuO2 by fitting the data from literature are obtained. By kinetic Monte Carlo （KMC）, we have quantitatively studied the adsorption of water on the surface of PuO2. Four adsorption curves were calculated： adsorption dynamic curve, thermal desorption curve, adsorption isotherm curve and adsorption isobar curve. Compared with the results of Paffett, Statebake, Haschke etc. , the calculation error is below 20%.