Evaluation of various water models for simulation of adsorption in hydrophobic zeolites

Evaluation of various water models for simulation of adsorption in hydrophobic zeolites J. M. Castillo ab; D. Dubbeldam c; T. J. H. Vlugt b; B. Smit d; S. Calero a a Department of Physical, Chemical, and Natural Systems, University Pablo de Olavide, Seville, Spain b Process and Energy Laboratory, Delft University of Technology, Delft, The Netherlands c Chemical and Biological Engineering Department, Northwestern University, Evanston, IL, USA d Department of Chemical Engineering, University of California at Berkeley, Berkeley, CA, USA