ZGB模型的次近邻效应的蒙特卡罗模拟研究

Monte Carlo simulation of the phase diagram of a improved ZGB model with next-nearest neighbor interactions.

为了使ZGB模型结果更接近实验中没有O的中毒态,利用改进的ZGB模型模拟化学反应.应用蒙特卡罗模拟方法研究考虑次近邻格点参与化学反应的ZGB模型的相图.观察到一级相变点值变大,二级相变点值变小,反应窗口变宽.模拟得到相图更接近实验,加深和拓宽了对ZGB模型吸附机制的理解和掌握,同时对非平衡态物理的内在规律有了进一步的认识.

In order to numerically further approach the state in the experiment that the catalyst surface never covered all by O atoms, Monte Carlo simulation was performed to investigate the phase diagram of an improved ZGB model with next-nearest neighbor interactions and difficult probability between the nearest neighbor and next nearest neigh bor. It is observed that the width of the reactive window is broadened,the first critical point becomes larger and the second critical point becomes smaller. The phase diagram is in agreement with the experiment.