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Structure, Dynamics and Thermodynamics of Intruded Electrolytes in ZIF-8

submitted on 29.04.2019, 12:20 and posted on 30.04.2019, 17:13 by Guillaume Fraux, Anne Boutin, Alain Fuchs, François-Xavier Coudert
We report here the properties of LiCl aqueous solutions at various concentrations confined inside the pores of the ZIF-8 metal–organic framework, based on classical molecular dynamics simulations. This system has been proposed for applications in the storage or dissipation of mechanical energy, using the liquid-phase intrusion of concentrated electrolytes in the hydrophobic framework. We describe the structure of the liquids and the influence of confinement, their dynamics, the mechanical properties of ZIF-8 and the impact of liquid intrusion on them. We show that the presence of the electrolyte has a moderate impact on the ZIF-8 framework, while the presence of the ZIF-8 matrix strongly influences the behavior of the confined aqueous solution, affecting the overall properties of the system. We also computed the free energy profile for the entry of water molecules and ions into the nanopores, showing a difference between anions and cations.


Genci grant A0050807069


Email Address of Submitting Author


Chimie ParisTech, PSL University, CNRS, Institut de Recherche de Chimie de Paris



ORCID For Submitting Author


Declaration of Conflict of Interest



Read the published paper

in The Journal of Physical Chemistry C