화학공학소재연구정보센터
Chemical Physics Letters, Vol.404, No.4-6, 257-262, 2005
Confined Na+ and K+ ions in an aqueous solution
Some results obtained from several molecular dynamics studies of a simple electrolyte model confined by a flexible prismatic network of van der Waals particles are presented. The electrolyte model in each simulation was composed of five different ratios of Na+/ K+ mixtures in aqueous solutions. Density profiles and water structure, as well as the radial distribution function (RDF) and the hydrogen-bond distribution of water, were obtained. The ratio of Na+/K+ mixtures caused modifications on RDF and a shift to the low number of the hydrogen-bond distribution. (c) 2005 Elsevier B.V. All rights reserved.