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Development and validation of a ReaxFF reactive force field for Cu-cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases
Department of Mechanical and Nuclear Engineering, Penn State University, USA.
Material and Process Simulation Center, California Institute of Technology, USA.
Material and Process Simulation Center, California Institute of Technology, USA.
Material and Process Simulation Center, California Institute of Technology, USA.
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2010 (Engelska)Ingår i: Journal of Physical Chemistry A, ISSN 1089-5639, E-ISSN 1520-5215, Vol. 114, nr 35, s. 9507-9514Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

To enable large-scale reactive dynamic simulations of copper oxide/water and copper ion/water interactions we have extended the ReaxFF reactive force field framework to Cu/O/H interactions. To this end, we employed a multistage force field development strategy, where the initial training set (containing metal/metal oxide/metal hydroxide condensed phase data and [Cu(H2O)(n)](2+) cluster structures and energies) is augmented by single-point quantum mechanices (QM) energies from [Cu(H2O)](2+) clusters abstracted from a ReaxFF molecular dynamics simulation. This provides a convenient strategy to both enrich the training set and to validate the final force field. To further validate the force field description we performed molecular dynamics simulations on Cu2+/water systems. We found good agreement between our results and earlier experimental and QM-based molecular dynamics work for the average Cu/water coordination, Jahn-Teller distortion, and inversion in [Cu(H2O)(6)](2+) clusters and first- and second-shell O-Cu-O angular distributions, indicating that this force field gives a satisfactory description of the Cu-cation/water interactions. We believe that this force field provides a computationally convenient method for studying the solution and surface chemistry of metal cations and metal oxides and, as such, has applications for studying protein/metal cation complexes, pH-dependent crystal growth/dissolution, and surface catalysis.

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2010. Vol. 114, nr 35, s. 9507-9514
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URN: urn:nbn:se:uu:diva-129296DOI: 10.1021/jp102272zISI: 000281404400012OAI: oai:DiVA.org:uu-129296DiVA, id: diva2:338153
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Uppdaterad från Accepted till Published 20101203Tillgänglig från: 2010-08-10 Skapad: 2010-08-10 Senast uppdaterad: 2018-06-04Bibliografiskt granskad

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Raymand, DavidHermansson, Kersti

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