Computer Simulations in Zeolite Catalysis Research
作者： C. J. J. Den Ouden , B. Smit , A. F. H. Wielers , R. A. Jackson , A. K. Nowak
DOI: 10.1080/08927028908021969
关键词:
摘要: An overview is presented of computer simulations applied to zeolite catalysis research. It shown that using (numerical) statistical methods one able explain features observed in Ni2+ ion exchange. Lattice energy minimisation calculations confirm the validity model used. Furthermore, Monte Carlo and molecular dynamics offer opportunities describe adsorption mass transport phenomena at a level which importance studies on shape selective catalysis.
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