Molecular dynamics simulation of an aqueous Na2SO4 solution

Krzysztof Nieszporek, Jolanta Nieszporek


The structure of sodium sulfate in tip3p water solution with the concentration of 0.1191 mol/dm3 was studied by means of classical molecular dynamics. Both ions have clear hydration shells. The comparison between radial distribution functions and cumulative numbers of selected atoms around the reference one makes it possible to precisely describe the structure of investigated system. Applying such tools geometrical parameters of the hydrogen bond of the dimer SO42-/H2O have been obtained.



hydrogen bond; sulfate; water; solvation structure; tip3p; radial distribution function; hydration shell

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Data publikacji: 2018-09-10 09:42:27
Data złożenia artykułu: 2018-04-16 12:21:29


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