Development of aging simulator of automotive catalysts

研究催化剂的耐热性必须考虑“时间”和“温度”这两个因素。然而，传统的方法，如静态蒙特卡罗方法，不能进行实时尺度计算。此外，分子动力学方法可以考虑温度，但时间尺度太短，无法追踪老化现象，因为在实际耐久性试验中需要实时尺度。而且，第一性原理量子化学计算方法由于计算量大，不能应用于大原子尺度的模型，也不能应用于热力学，而这种方法又迫使我们使用原子太少的模型进行计算，这与现实中的催化剂相去甚远。基于上述背景，本研究尝试开发了基于动力学蒙特卡罗方法的汽车催化剂老化模拟软件，并成功地模拟了汽车催化剂的耐热性。

The factors, "time" and "temperature" are essential to consider to study thermal durability of catalysts. However, conventional methodologies, such as Static Monte Carlo method, which cannot perform real-time scale calculations. Moreover, Molecular dynamics method can consider temperature, but time scales are too short to trace aging phenomenon since a real-time scale is needed in actual durability tests. Moreover, first-principle quantum chemical calculation method cannot be applied to the large atomic scale models, or to thermal dynamics due to its heavy computational load, and then this method compel us to conduct calculations using models composed of too few atoms, and it is far from realistic catalyst. Based on above mentioned background, in this study, we try to develop aging simulator of automotive catalysts based on Kinetic Monte Carlo method, and successfully simulated thermal durability of automotive catalysts.