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Simulation moléculaire d'électrolytes aqueux dans les carbones nanoporeux : énergie bleue et désalinisation de l'eau

Abstract : When fresh river water mixes with salty sea water, a large amount of energy is lost. Conversely, the desalination of seawater for the production of drinking water requires very large amounts of energy. A new approach has been proposed in 2009 to harvest this "blue energy", thanks to the charge/discharge of electrodes in electrolytes with high/low salt concentration. The use of nanoporous carbon electrodes seems promising, but the traditional models (such as Poisson-Boltzmann) used to determine the relevant quantities do not apply in this case where molecular interactions play an essential role. We overcome this difficulty by performing molecular dynamics simulations of nanoporous carbon electrodes in the presence of an aqueous electrolyte. We evaluate the electrical capacity and the amount of ions adsorbed inside the electrodes as a function of the electrolyte composition and its concentration. In addition, these simulations allow us to understand the microscopic mechanisms leading to the storage of the charge, the effect of the structure of the carbon electrode, the salt concentration in the electrolyte and the chemical nature of the salt.
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Submitted on : Monday, September 21, 2020 - 4:29:08 PM
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  • HAL Id : tel-02944730, version 1

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Nidhal Ganfoud. Simulation moléculaire d'électrolytes aqueux dans les carbones nanoporeux : énergie bleue et désalinisation de l'eau. Chimie analytique. Sorbonne Université, 2019. Français. ⟨NNT : 2019SORUS108⟩. ⟨tel-02944730⟩

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