Molecular simulations of water and paracresol in MFI zeolite--a Monte Carlo study.

Paracresol is a protein-bound toxin that is not efficiently eliminated by the hemodialysis method. Monte Carlo simulations in grand-canonical (GCMC) and canonical ensembles were performed to investigate the adsorption of paracresol and water in silicalite-1 zeolite. GCMC simulations using a configurational-biased algorithm show that four paracresol molecules are adsorbed at the channel intersections per unit cell of silicalite-1.