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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

van Duin, Adri C. T. and Bryantsev, Vyacheslav S. and Diallo, Mamadou S. and Goddard, William A., III and Rahaman, Obaidur and Doren, Douglas J. and Raymand, David and Hermansson, Kersti (2010) Development and Validation of a ReaxFF Reactive Force Field for Cu Cation/Water Interactions and Copper Metal/Metal Oxide/Metal Hydroxide Condensed Phases. Journal of Physical Chemistry A, 114 (35). pp. 9507-9514. ISSN 1089-5639. PMCID PMC4224311. https://resolver.caltech.edu/CaltechAUTHORS:20100921-090126137

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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 Cu^(2+)/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.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp102272zDOIArticle
http://pubs.acs.org/doi/abs/10.1021/jp102272zPublisherArticle
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4224311/PubMed CentralArticle
ORCID:
AuthorORCID
van Duin, Adri C. T.0000-0002-3478-4945
Diallo, Mamadou S.0000-0002-2571-1568
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2010 American Chemical Society. Received: March 12, 2010; Revised Manuscript Received: July 19, 2010. Publication Date (Web): August 13, 2010. The Caltech portion of the work was carried out at the Materials and Process Simulation Center of the Division of Chemistry and Chemical Engineering. Funding for the Caltech work was provided by the National Science Foundation (CBET NIRT 0948485, CTS-0506951), EPA STAR (RD 832525), and ORNL (6400007192). The work in Uppsala University was supported by the Swedish Research Council (VR). Work at the University of Delaware was partially supported by a grant (P42 ES010344-06A2 Sub Award No. 09- 1535) from the National Institute of Environmental Health Sciences, one of the National Institutes of Health. A.C.T.v.D. acknowledges funding from KISK startup Grant No. C000032472.
Funders:
Funding AgencyGrant Number
NSFCBET-0948485
NSFCTS-0506951
Environmental Protection Agency (EPA)RD 832525
Oak Ridge National Laboratory6400007192
Swedish Research CouncilUNSPECIFIED
NIHP42 ES010344-06A2 Sub Award No. 09- 1535
KISKC000032472
Issue or Number:35
PubMed Central ID:PMC4224311
Record Number:CaltechAUTHORS:20100921-090126137
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20100921-090126137
Official Citation: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 The Journal of Physical Chemistry A 2010 114 (35), 9507-9514
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:20060
Collection:CaltechAUTHORS
Deposited By: Jason Perez
Deposited On:21 Sep 2010 21:37
Last Modified:09 Mar 2020 13:18

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