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oai:recercat.cat:2117/255292026-02-06T03:19:01Zcom_2072_1033col_2072_452950

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 - First-principles approaches to condensed matter physics: quantum effects and complexity Àrees temàtiques de la UPC::Física Molecular dynamics--Simulation methods Dinàmica molecular 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. Postprint (published version) 1990-07 Article Guardia, E. Molecular dynamics simulation of single ions in aqueous solutions: effects of the flexibility of the water molecules. "Journal of physical chemistry", Juliol 1990, vol. 94, núm. 15, p. 6049-6055. 0022-3654 https://hdl.handle.net/2117/25529 10.1021/j100378a077 eng http://pubs.acs.org/doi/abs/10.1021/j100378a077 http://creativecommons.org/licenses/by-nc-nd/3.0/es/ Restricted access - publisher's policy Attribution-NonCommercial-NoDerivs 3.0 Spain 7 p. application/pdf