Computer Simulations in Zeolite Catalysis Research
- 1 October 1989
- journal article
- research article
- Published by Taylor & Francis in Molecular Simulation
- Vol. 4 (1), 121-136
- https://doi.org/10.1080/08927028908021969
Abstract
An overview is presented of computer simulations applied to zeolite catalysis research. It is shown that using (numerical) statistical methods one is able to explain features observed in Ni2+ ion exchange. Lattice energy minimisation calculations confirm the validity of the model used. Furthermore, Monte Carlo and molecular dynamics simulations offer opportunities to describe adsorption and mass transport phenomena at a molecular level which is of importance in studies on shape selective catalysis.Keywords
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