Theoretical investigation of changes in the thermodynamic properties of water in the region near an electrode upon the discharge of an hydroxonium ion
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A method for investigating solutions in the region near an electrode has been developed in the framework of the Monte Carlo method. The energies of the reorganization of water upon the transfer of an electron to a hydroxonium ion from the unpolarized surface of an absolutely solid charged electrode in the range of surface charge densities from +0.056 to −0.640 C/m2 and upon the reverse process have been calculated. The hydration energies of an H3O+ cation and an H3O− radical in the region near an electrode have been calculated. The effective interactions of an ion and a nonpolar molecule with an electrode in a solution have been analyzed.
KeywordsHydration Monte Carlo Method Charge Density Surface Charge Thermodynamic Property
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