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 PuO₂ by Kinetic Monte Carlo

摘要: 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200.0 kJ/mol， 0.5～1层为135.0 kJ/mol， 1～2层为47.6 kJ/mol， 2～3层为43.8 kJ/mol，＞3层为41.1 kJ/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%。

Abstract: 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%.