Solvation structure, hydrogen bonding, and ion pairing in dilute supercritical aqueous NaCl mixtures
Journal Article
·
· International Journal of Thermophysics
- Univ. of Tennessee, Knoxville, TN (United States)
The authors review molecular dynamics simulations of infinitely dilute supercritical aqueous NaCl solutions to determine the solvation structure and the solute-induced effect on water-water hydrogen bonding and report new simulation results on the extent of the ion pairing. These simulation studies indicate that Na{sup +} and Cl{sup {minus}} ions as a pair or as isolated infinitely dilute ions form strong solvation structures in SCW, even though the water-water hydrogen bonding is not affected. Within the context of the models the authors are using, there is strong indication of a high degree of Na{sup +}/Cl{sup {minus}} ion pairing.
- Sponsoring Organization:
- USDOE
- OSTI ID:
- 376912
- Report Number(s):
- CONF-940633--
- Journal Information:
- International Journal of Thermophysics, Journal Name: International Journal of Thermophysics Journal Issue: 1 Vol. 17; ISSN 0195-928X; ISSN IJTHDY
- Country of Publication:
- United States
- Language:
- English
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