The past decades has seen an enormous growth in our understanding of the structure of mineral-water interfaces, through both high resolution experimental studies (e.g., X-ray reflectivity) and through computational approaches (molecular dynamics simulations, density functional theory, etc.).  There is general agreement between these approaches (i.e., both show structural relaxations near the calcite surface and the presence of a surface hydration layer), but it remains challenging to evaluate whether the agreement can be considered qualitative or truly quantitative.  I describe a new approach in which a simulated interfacial structure can be compared directly to X-ray reflectivity data to quantify the level of agreement and to clarify any gaps in our understanding.  Experimental and computational results for the calcite-water interface will be discussed. *This work is supported by the Geochemical Research Program (US Department of Energy, Office of Basic Energy Sciences).  The work was done in collaboration with Sebastien Kerisit, Paolo Raiteri and Julian Gale.

Is the calcite-water interface understood? New insights from the comparison of X-ray reflectivity data with molecular dynamics simulations

247th National Meeting (2014)

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