Molecular simulations were performed in the classical limit, with no bond breaking or formation, meaning that the materials undergo no structural change upon intrusion of water or electrolyte. We used the forcefield proposed by Desbiens and co-workers, tailored to reproduce intrusion of TIP4P water around ∼ 100 MPa in defect-free silicalite-1, within the rigid framework approach and the Kiselev approximations. Hence, the partial charge of both framework oxygen and silicon atoms were fixed to -0.6e and +1.2e respectively (see Table ). Regarding the silanol nest defect, we distribute the charge carried by the vacant silicon atom on the four hydrogen atoms in order to keep the zeolite neutral. We distinguish between two types of defects that differ only by their charge distribution: 11 the so-called "weak defect" results from a partial charge of +0.3e carried by each hydrogen atom while the "strong" defect has the partial charge of hydrogen atom increased to +0.6e and its oxygen charge decreased accordingly (Table ). Water molecules are modeled with the rigid TIP4P model and the electrolytes are represented as point charges and Lennard-Jones centers. We considered the following monovalent electrolytes: LiCl, NaCl, KCl, RbCl, CsCl, KF, KBr and KI. We also explored the following divalent electrolytes to probe influence of charge ion: MgCl 2 , CaCl 2 , SrCl 2 and BaCl 2 . The details of the force field are given in Tables and. We used Lorentz-Berthelot mixing rules for cross-terms in Lennard-Jones potential, and Ewald summation was used to account efficiently for electrostatic interactions. We used a cutoff of 8.0 Å for both the Lennard-Jones potential and the separation between real space and reciprocal space in the Ewald summation.