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Por favor, use este identificador para citar o enlazar a este item: http://hdl.handle.net/10261/16193
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Título

The interaction between electrolyte and surfaces decorated with charged groups: a MD simulation study.

AutorFaraudo, Jordi; Calero Borrallo, Carles
Palabras claveElectrolytes
Charged Interfaces
Molecular Dynamics
Fecha de publicación24-ago-2009
SerieModelo-1
1
ResumenIn this paper, we perform Molecular Dynamics Simulations (MD) of an interface containing arged functional groups of different valences in contact with 2:1 ionic solution. We take into account both the finite sizes of the ions in solution and the functional groups but we neglect the structural details of the solvent (primitive model). We show that the distribution of ions and the electrostatic properties of the system depend strongly on the valence of the interfacial charged groups. In the case of surfaces containing well-separated charged interfacial groups, we observe counterion binding at these groups induced by electrostatic interactions. A detailed analysis of the potential of mean force between interfacial charged groups and ions reveals significant features not anticipated by present theories of electrolytes near interfaces. Overall, our results reveal that in primitive models of the ion-interface interaction, not only the ionic size and valence are important but also the size and valence of the interfacial charged groups have a significant impact.
URIhttp://hdl.handle.net/10261/16193
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