Abstract
<p>The structure of sodium sulfate in tip3p water solution with the concentration of 0.1191 mol/dm<sup>3</sup> 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 SO<sub>4</sub><sup>2-</sup>/H<sub>2</sub>O have been obtained.</p><p> </p>
Highlights
The activity of Hofmeister anions attracted scientists’ attention again due to the development of modern experimental techniques
Further studies showed that such jumpreorientation of water molecules during hydrogen bond switching has been observed in solvation shells of simple ions[3, 4, 5]
The comparison of the first maximum of radial distribution function (RDF) with the cumulative number of water molecules at given distance is equal to the coordination number for the first solvation shell
Summary
The activity of Hofmeister anions attracted scientists’ attention again due to the development of modern experimental techniques. In 2003 Omta et al.[1] showed experimentally that the hydrogen-bond network in aqueous perchlorate and sulfate solutions is affected by anions only in the range of the first solvation shells. The for years commonly accepted view that different physical properties of “chaotropic” and “kosmotropic” ions come from their interactions with hydrogen bond network in aqueous solutions appeared to be wrong. Further studies showed that such jumpreorientation of water molecules during hydrogen bond switching has been observed in solvation shells of simple ions[3, 4, 5]. The hydroxyl and dipole reorientation time correlation functions of water bonded to ions have different shapes and their inclinations change according to Hofmeister series. The physical properties of their water solutions are quite different – perchlorate is the most chaotropic and sulfate is the most kosmotropic anion in Hofmeister series. The obtained results can help better understand Hofmeister ions activity
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