Algorithms for predicting ion association in supercritical H 2 O fluids

Details Algorithms for predicting ion association in supercritical H 2 O fluids Algorithms for predicting ion association in supercritical H 2 O fluids

Jun 1990

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1990gecoa..54.1555b&link_type=abstract

Geochimica et Cosmochimica Acta, vol. 54, Issue 6, pp.1555-1561

Computer Science

1

Scientific paper

The forces that produce complexes in aqueous supercritical fluids can be understood by considering the electrostatic interaction between charged ions. We have used a modified Gilkerson-Fuoss equation to calculate association constants given the electrostatic radius of a given complex and the temperature, pressure, and dielectric constant of the solvent. Correlations between crystallographic radii, calculated electrostatic radii, and solvent-solute interaction terms for experimentally measured electrolytes in supercritical aqueous solutions permit estimation of association constants for aqueous complexes in crustal fluids between 1 and 4 kbar and from 400 to 700°C.

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