Is the calcite–water interface understood?: Direct comparisons of molecular dynamics simulations with specular x-ray reflectivity data

Is the calcite–water interface understood?: Direct comparisons of molecular dynamics simulations with specular x-ray reflectivity data

New insights into the understanding of calcite-water interface structure are obtained through direct comparisons of multiple classical molecular dynamics (MD) simulations with high-resolution specular X-ray reflectivity (XR) data. This set of comparisons, with four different state of-the-art force f...

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Bibliographic Details
Main Authors: Fenter, P., Kerisit, S., Raiteri, Paolo, Gale, Julian
Format: Journal Article
Published: American Chemical Society 2012
Online Access:http://hdl.handle.net/20.500.11937/7055

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