title: Dielectric properties of water under extreme conditions and transport of carbonates in the deep Earth.
abstract: Water is a major component of fluids in the Earth's mantle, where its properties are substantially different from those at ambient conditions. At the pressures and temperatures of the mantle, experiments on aqueous fluids are challenging, and several fundamental properties of water are poorly known; e.g., its dielectric constant has not been measured. This lack of knowledge of water dielectric properties greatly limits our ability to model water-rock interactions and, in general, our understanding of aqueous fluids below the Earth's crust. Using ab initio molecular dynamics, we computed the dielectric constant of water under the conditions of the Earth's upper mantle, and we predicted the solubility products of carbonate minerals. We found that MgCO3 (magnesite)--insoluble in water under ambient conditions--becomes at least slightly soluble at the bottom of the upper mantle, suggesting that water may transport significant quantities of oxidized carbon. Our results suggest that aqueous carbonates could leave the subducting lithosphere during dehydration reactions and could be injected into the overlying lithosphere. The Earth's deep carbon could possibly be recycled through aqueous transport on a large scale through subduction zones.
authors.affiliation: Department of Chemistry, University of California, Davis, CA 95616, USA. dpan@ucdavis.edu
authors.forename: Ding
authors.initials: D
authors.lastname: Pan
authors.forename: Leonardo
authors.initials: L
authors.lastname: Spanu
authors.forename: Brandon
authors.initials: B
authors.lastname: Harrison
authors.forename: Dimitri A
authors.initials: DA
authors.lastname: Sverjensky
authors.forename: Giulia
authors.initials: G
authors.lastname: Galli
mesh_terms: D057486:Carbon Cycle; D002254:Carbonates / Q000737:chemistry*; D018534:Earth, Planet; D004560:Electricity; D005844:Geology; D006358:Hot Temperature; D008274:Magnesium / Q000737:chemistry; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D011312:Pressure; D012995:Solubility; D014867:Water / Q000737:chemistry*
chemical_list: D002254:Carbonates; D014867:Water; C005479:magnesium carbonate; D008274:Magnesium