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Molecular dynamics simulation of single ions in aqueous solutions: effects of the flexibility of the water molecules
Guàrdia Manuel, Elvira
Universitat Politècnica de Catalunya. Departament de Física i Enginyeria Nuclear; Universitat Politècnica de Catalunya. SIMCON - Grup de Recerca de Simulació per Ordinador en Matèria Condensada
We performed molecular dynamics simulations of single Na’ and F ions in aqueous solutions. Two single point charge water models with and without internal degrees of freedom were considered. Structural (radial distribution functions, orientation angles), dynamical (translational, vibrational, and reorientational motions), and other microscopic properties (hydration numbers, residence times) of ions and water molecules of their hydration shell were calculated. Our results are compared both with experimental data and with other simulation results using different interaction models. The influence of the flexibility of water molecules on the different properties is carefully discussed.
Àrees temàtiques de la UPC::Física
Molecular dynamics--Simulation methods
Dinàmica molecular
Attribution-NonCommercial-NoDerivs 3.0 Spain

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