Liquid Adsorption of Organic Compounds on Hematite α-Fe2O3 using ReaxFF

Chung Lim Chia, Carlos Avendano , Flor Siperstein, Sorin Filip

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    ReaxFF-based molecular dynamics simulations are used in this work to study the
    effect of polarity of adsorbed molecules in the liquid phase on the structure and polarization of hematite (α-Fe2O3). We compared adsorption of organic molecules with different polarity on a rigid hematite surface and on a
    flexible and polarizable surface. We show that the displacements of surface atoms and surface polarization in a flexible hematite model is proportional to the adsorbed molecule's polarity. The increase in electrostatic interactions resulting from charge transfer in the outermost solid atoms in a flexible hematite model results in better defined adsorbed layers, but less ordered
    than those obtained assuming a rigid solid. These results suggest that care must be taken when parametrising empirical transferable force fields as the calculated charges on a solid slab in vacuum may not be representative of a real system, especially when the solid is in contact with a polar liquid.
    Original languageEnglish
    Pages (from-to)11257-11263
    Number of pages7
    Issue number42
    Early online date1 Sept 2017
    Publication statusPublished - 24 Oct 2017


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