Behavior of the Environment during Ion Diffusion in Liquids
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The coefficient of diffusion of an ion in a liquid is decomposed at a low concentration of ions according to the sum of collective and structural diffusion (the former is the diffusion of an ion and the solvation shell as a whole; the latter is the diffusion of an ion due to exchanges of atoms inside the solvation shell, which alter its configuration). It is established that the range of decomposition applicability corresponds to ions interacting strongly with the solvation shell due to their small size. The results are verified by comparing molecular dynamics calculations of the diffusion of ions in water and liquid xenon. The results are shown to be in good agreement with the available experimental data.
Keywords:ion solvation diffusion molecular dynamics
This work was supported by the Russian Science Foundation, grant no. 18-19-00734. Our calculations were performed on the MVS-10p computational cluster and at the supercomputer center of the Russian Academy of Sciences’ Joint Institute for High Temperatures.
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