Abstract
Numerical simulations are performed to identify the thermodynamical origin of the long-range gap detected during the swelling of charged rigid lamellae neutralized by monovalent counterions. The short-ranged ion/lamella and water/lamella van der Waals interactions are shown to be responsible for the large activation energy responsible for the coexistence between swollen and unswollen charged interface in the presence of bulk water. The variation of the amount of confined water molecules as a function of the interlamellar separation is determined by Grand Canonical Monte Carlo simulations, while the dynamical behavior of the confined ions and water molecules is analyzed by numerical simulations of Molecular Dynamics.
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