March 31, 2017
Journal Article

Weakly bound water structure, bond valence saturation and water dynamics at the Geothite 100 surface/aqueous interface: Ab initio dynamical simulations

Abstract

Many important geochemical and biogeochemical reactions occur in the mineral/formation water interface of the highly abundant mineral, goethite (a-Fe(OOH). Ab-initio molecular dynamics (AIMD) simulations of the goethite a-FeOOH (100) surface and the structure, water bond formation and dynamics of water molecules in the mineral/aqueous interface are presented. Several exchange correlation functionals were employed (PBE96, PBE96+Grimme, and PBE0) in the simulations of a (3x2) goethite surface with 65 absorbed water molecules in a 3D-periodic supercell (a=30 Å, FeOOH slab ~12 Å thick, solvation layer ~18 Å thick).

Revised: October 19, 2017 | Published: March 31, 2017

Citation

Chen Y., E.J. Bylaska, and J.H. Weare. 2017. Weakly bound water structure, bond valence saturation and water dynamics at the Geothite 100 surface/aqueous interface: Ab initio dynamical simulations. Geochemical Transactions 18. PNNL-SA-123047. doi:10.1186/s12932-017-0040-5