Development and validation of a ReaxFF reactive force field for Cu cation/water interactions and copper metal/metal oxide/metal hydroxide condensed phases

Adri C.T. Van Duin, Vyacheslav S. Bryantsev, Mamadou S. Diallo, William A. Goddard, Obaidur Rahaman, Douglas J. Doren, David Raymand, Kersti Hermansson

Research output: Contribution to journalArticlepeer-review

125 Scopus citations

Abstract

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(H 2O)n]2+ cluster structures and energies) is augmented by single-point quantum mechanices (QM) energies from [Cu(H 2O)n]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(H 2O)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.

Original languageEnglish (US)
Pages (from-to)9507-9514
Number of pages8
JournalJournal of Physical Chemistry A
Volume114
Issue number35
DOIs
StatePublished - Sep 9 2010

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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