水在二氧化钚表面吸附行为的模拟

Simulation of Water Adsorption on PuO_2 Surface

采用Kinetic Monte Carlo方法对水在PuO2表面的吸附行为进行数值模拟研究,通过对Statebake,Haschke等的实验数据进行数值拟合得到水的脱附活化能:0～0.5层为200 kJ.mol-1,0.5～1层为135 kJ.mol-1,1～2层为47.6 kJ.mol-1,2～3层为43.8 kJ.mol-1,3层以后为41.1 kJ.mol-1;采用这些参数对不同升温速率下的热脱附谱以及不同温度、水分压下的吸附等温线和等压线进行预测.

We simulate water adsorption on PuO_2 surfaces with kinetic Monte Carlo.Desorption activity energies of layers are obtained by fitting experimental data of Statebake and Haschke et al.We predict TDMS of water at different temperature increasing rates,adsorption isothermal and adsorption isotonic curves at different temperatures and water partial pressures.