Molecular dynamics simulation of an aqueous Na2SO4 solution

• Authors: Krzysztof Nieszporek , Jolanta Nieszporek
• Languages of publication: EN

Abstracts

EN

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. 

Keywords

EN

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

• Publisher: Wydawnictwo Uniwersytetu Marii Curie-Skłodowskiej
• Journal: Annales Universitatis Mariae Curie-Skłodowska, sectio AA – Chemia
• Year: 2017
• Volume: 72
• Issue: 2

Dates

published

2017

online

2018-09-10

Contributors

author

Krzysztof Nieszporek

author

Jolanta Nieszporek

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Identifiers

DOI

10.17951/aa.2017.72.2.67-76