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Molecular dynamics simulations of NaOH aqueous solutions have been performed with a flexible model of the water molecule. Ion–ion interactions have been described by the (12–6) Lennard–Jones type and coulomb potentials. The concentration of the solutions ranged from 0.5 to 19 M. The structures of hydration shells of the ions were analysed using the radial distribution functions, Voronoi tessellations,...
Based on the properties of discrete point arrangements we introduce the concept of dynamical activity, which allows one to formulate a simple double criterion for locating clusters of homologous conformers in a molecular dynamics trajectory.
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