Abstract
We present all atom explicit water Molecular Dynamics simulation results for the structure of short (six monomer units) aliphatic ionenes in mixtures with a low-molecular weight electrolyte. The SPC/E model was used to describe water. Long-range effects were taken into account via the Ewald summation procedure. The results indicate that strongly hydrated ions such as F − cannot approach the nitrogen atom on the oligoion. In contrast, weakly hydrated I − ions accumulate close to the oligoion. These findings are consistent with the thermodynamic data and ongoing measurements of the dielectric relaxation in ionene solutions.
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