Ion Desolvation as a Mechanism for Kinetic Isotope Fractionation in Aqueous Systems

Source:  Dan Hawkes

ESD geochemists (including Amy Hofmann, Ian Bourg, and ESD Division Director Don DePaolo) used molecular dynamics (MD) simulations in conjunction with reaction-rate theory calculations to determine the isotopic mass dependence of metal-water ion-exchange frequencies for several common cations at three different temperatures, showing that this dependence could account for the observed calcium isotopic effects attending calcite growth from aqueous solution.

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Citation: Hofmann A.E., I.C. Bourg, and D.J. DePaolo (2012), Ion desolvation as a mechanism for kinetic isotope fractionation in aqueous systems.  Proceedings of the National Academy of Sciences (PNAS), 109(46), 18689–18694.

Funding Source: Center for Isotope Geochemistry, funded by the U.S. Department of Energy, Office of Basic Energy Sciences, Contract No. DE-AC02-05CH11231, as well as the Center for Nanoscale Control of Geologic CO₂, an Energy Frontier Research Center