Water/mineral interfaces: Structure and Dynamics from Nonlinear Vibrational Spectroscopy and Ab Initio Molecular Dynamics

Invited

Abstract

Water–mineral interfaces are important for several environmental, industrial, biological, and geological processes. In particular, gypsum is a widespread mineral of high technological, medical, and environmental relevance, but little is known about its surface structure and its interaction with water. A molecular-level understanding of gypsum/water interface is given here by a combined experimental/theoretical study. We investigate the structure and dynamics of water adsorbed from vapor on the gypsum (010) single-crystal surface at room temperature, combining sum-frequency generation (SFG) vibrational spectroscopy experiments and ab initio molecular dynamics (AIMD) simulations. The theoretical results corroborate the experimental ones and provide an accurate atomic characterization of the surface structure.

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Presenters

  • Luana Pedroza

    Universidade Federal do ABC, Brazil, Centro de Ciencias Naturais e Humanas, Universidade Federal do ABC, Brazil

Authors

  • Luana Pedroza

    Universidade Federal do ABC, Brazil, Centro de Ciencias Naturais e Humanas, Universidade Federal do ABC, Brazil

  • Fabio R. Negreiros

    Departamento de Química Teórica y Computacional, Facultad de Ciencias Químicas, Universidad Nacional de Córdoba, Argentina

  • Gustavo Dalpian

    University of Colorado Boulder, RASEI, University of Colorado, Boulder, US, Universidade Federal do ABC, Brazil, University of Colorado, Boulder, Center of Natural and Human Sciences, Federal University of ABC, Brazil

  • Jaciara de Carvalho Santos

    Instituto de Física de São Carlos, USP, Brazil

  • Paulo B Miranda

    Instituto de Física de São Carlos, USP, Brazil