纳米催化以及反应蒙特卡罗分子模拟研究进展

应用蒙特卡罗分子模拟方法来模拟化学反应(尤其是孔内的化学反应)是分子模拟领域里一个比较前沿、新兴的研究方向。该方法能够从分子的微观层次上来观察催化材料的：孔径大小、形状、表面非均匀性等性质以及温度、压力等变量对化学反应平衡和反应动力学的影响，从而能更好地把握化学反应的本质特征。本文首先介绍了研究和应用领域里所被关注的催化介孔材料以及表征这些材料的物理模型；随后，综述了采用蒙特卡罗分子模拟方法来模拟化学反应的一些算法和应用；最后，指出了反应分子模拟领域所面临的难点以及挑战。

Progress of research on nanocatalysis and monte carlo methods to simulate the chemical reactions

Using monte carlo molecular simulation methods to model chemical reactions, especially the reactions in porous materials is a burgeoning research direction in molecular simulation fields. By investigating the effects of catalytic factors such as pore size, pore shape, surface roughness, temperature and pressure on the chemical equilibria, the methods could better hold the essence of reactions based on molecular level. Firstly, we introduce the catalytic materials which are most important in research and application fields and the physical models describing the porous media in molecular simulations. Then, we summarize the arithmetic and applications of monte carlo methods for simulating chemical reactions. Finally, some difficulties and challenges in face of this research field are also pointed out.