Abstract:

The diffusion in zeolites by using molecular simulation methods has become a new technology in recent years. Molecular simulation technique has contributed to greatly accelerated research on catalysis in a cost-effective manner. Typical methods of molecular simulation are reviewed. Molecular simulation of diffusion in zeolites are introduced in detail，including diffusion coefficients，inffluence factors of diffusion coefficients，application of diffusion interaction energy and transition state theory. In addition，the trend and challenges of molecular simulation technique in heterogeneous catalysis are also discussed.

摘要：

主要综述了采用分子模拟技术考察分子在分子筛上扩散行为的多角度、多层次研究进展，包括分子筛结构、负载量、温度和多组分扩散等因素对扩散系数的影响；在此基础上，进一步介绍了扩散相互作用能和过渡态理论的研究进展，并讨论了分子模拟方法在分子筛扩散研究方面所面临的问题和发展方向。