On thermodynamics and mobility of ions enclosed within charged nanoporous system
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New simulations and integral equation results are presented for a model partly quenched system composed of monovalent ions. Static and dynamic properties of the system are explored using the replica Ornstein–Zernike theory in the hypernetted chain approximation and Brownian dynamic simulations. The model system consists of two subsystems: one is a collection of charged obstacles (matrix), and the other is an invading electrolyte. The overall system is electroneutral, while the subsystems are not. Charged species are represented by Lennard–Jones spheres of equal size, with either positive or negative charge in the center. The solvent is treated as a continuous dielectric. The purpose of this study is to correlate the mobility of ions (self-diffusion coefficients) with their individual activity coefficients. In addition, the effects of the matrix preparation and of the conditions of observation (dielectric constant of solvent, temperature) are investigated. For the first time, the effect of the charged obstacles on the excess internal energy of the electrolyte solution is also examined.
KeywordsEuropean Physical Journal Special Topic Individual Activity Brownian Dynamic Nanoporous Material Total Ionic Concentration
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