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Pure Appl. Chem., 2010, Vol. 82, No. 10, pp. 1943-1955

Published online 2010-08-01

Molecular dynamics study of the hydrophobic 6,6-ionene oligocation in aqueous solution with sodium halides

Maksym Druchok1 and Vojko Vlachy2*

1 Institute for Condensed Matter Physics, Svientsitskii 1, 79011 Lviv, Ukraine
2 Faculty of Chemistry and Chemical Technology, University of Ljubljana, Aškerčeva 5, 1000 Ljubljana, Slovenia

Abstract: An explicit water molecular dynamics (MD) simulation is presented of a solution modeling aliphatic 6,6-ionene oligocations mixed with low-molecular-weight electrolytes. In all cases, the co-ions were sodium cations and the counterions were fluoride, chloride, bromide, or iodide anions. The simple point charge/extended (SPC/E) model was used to describe water. The results of the simulation at T = 278 K (the data for 298 K were obtained earlier) and T = 318 K are presented in the form of pair distributions between various atoms and/or between ions in the system. We were interested in how temperature variation modifies the ion-specific effects, revealed by the various pair distribution functions (PDFs). The results were compared with previous calculations for the less hydrophobic 3,3-ionene solutions. Simulations of 6,6-ionene solutions containing mixtures of fluoride and iodide counter-ions at T = 298 K were also presented.