The ReaxFF method provides a highly transferable method for atomistic scale simulations on chemical reactions at the nanosecond and nanometer scale. It combines concepts of bond-order based potentials with a polarizable charge distribution.ReaxFF is currently used for applications to elements all across the periodic table, including all first row elements, metals, ceramics and ionic materials.In this presentation we will provide an overview of recent developments of the ReaxFF method for biomaterials, including peptides and organophosphates, and their interactions with metal and metal oxide surfaces. This includes an extension of the ReaxFF Glycine-description1 to all peptides and investigation proton transfer reactions on the interface between titania surfaces and water/peptide mixtures2.  (1)    Rahaman et al. Journal of Physical Chemistry B 2011, 115, 249. (2)    Monti et al. Journal of Physical Chemistry C 2012, 116, 5141.

ReaxFF studies on reactions between biomaterials and metal oxide surfaces

244th National Meeting (2012)

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