Evaluation of Various Water Models for Simulation of Adsorption in Hydrophobic Zeolites

Juan Manuel Castillo (1) , David Dubbeldam , Thijs Vlugt (2) , Berend Smit (3) , Sofia Calero (1)

1 UPO - Universidad Pablo de Olavide [Sevilla]
2 Process & Energy
3 CBE - Department of Chemical & Biomolecular Engineering [Berkeley]

We have performed a molecular simulation study on water adsorption in hydrophobic zeolites. The framework structures are truly periodic and therefore the Ewald summation is the natural choice for computing the Coulombic interactions. However, few water models have been parameterized using this method. The adsorption results are extremely sensitive to the water model used, the framework positions in the orthorhombic structure and the atomic charges of the zeolite framework. This work provides insight on the identification of the potential limitations of available force fields and models, and to the point charges used for the zeolite atoms, when they are applied to a highly hydrophobic system. We discuss feasible routes to conciliate simulation and experimental results.

Mots clés: Physical Sciences

Juan Manuel Castillo, David Dubbeldam, Thijs Vlugt, Berend Smit, Sofia Calero. Evaluation of Various Water Models for Simulation of Adsorption in Hydrophobic Zeolites. Molecular Simulation, 2009, 35 (12-13), pp.1067-1076. ⟨10.1080/08927020902865923⟩. ⟨hal-00530449⟩