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Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride

Rahaman, Obaidur and van Duin, Adri C. T. and Bryantsev, Vyacheslav S. and Mueller, Jonathan E. and Solares, Santiago D. and Goddard, William A., III and Doren, Douglas J. (2010) Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride. Journal of Physical Chemistry A, 114 (10). pp. 3556-3568. ISSN 1089-5639.

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Copper ions play crucial roles in many enzymatic and aqueous processes. A critical analysis of the fundamental properties of copper complexes is essential to understand their impact on a wide range of chemical interactions. However the study of copper complexes is complicated by the presence of strong polarization and charge transfer effects, multiple oxidation states, and quantum effects like Jahn−Teller distortions. These complications make the experimental observations difficult to interpret. In order to provide a computationally inexpensive yet reliable method for simulation of aqueous-phase copper chemistry, ReaxFF reactive force field parameters have been developed. The force field parameters have been trained against a large set of DFT-derived energies for condensed-phase copper−chloride clusters as well as chloride/water and copper−chloride/water clusters sampled from molecular dynamics (MD) simulations. The parameters were optimized by iteratively training them against configurations generated from ReaxFF MD simulations that are performed multiple times with improved sets of parameters. This cycle was repeated until the ReaxFF results were in accordance with the DFT-derived values. We have performed MD simulations on chloride/water and copper−chloride/water systems to validate the optimized force field. The structural properties of the chloride/water system are in accord with previous experimental and computational studies. The properties of copper−chloride/water agreed with the experimental observations including evidence of the Jahn−Teller distortion. The results of this study demonstrate the applicability of ReaxFF for the precise characterization of aqueous copper chloride. This force field provides a base for the design of a computationally inexpensive tool for the investigation of various properties and functions of metal ions in industrial, environmental, and biological environments.

Item Type:Article
Related URLs:
URLURL TypeDescription DOIArticle
van Duin, Adri C. T.0000-0002-3478-4945
Bryantsev, Vyacheslav S.0000-0002-6501-6594
Mueller, Jonathan E.0000-0001-8811-8799
Solares, Santiago D.0000-0003-0895-8160
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2010 American Chemical Society. Received: September 18, 2009; Revised Manuscript Received: January 11, 2010. Publication Date (Web): February 24, 2010. We thank DOE-ORNL-6400007192 for partial support for this work. We also thank Dr. Sandeep Patel for helpful discussions and the reviewers for their valuable comments on this manuscript.
Funding AgencyGrant Number
Department of Energy (DOE)DOE-ORNL-6400007192
Issue or Number:10
Record Number:CaltechAUTHORS:20100406-094400133
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Official Citation:Development of a ReaxFF Reactive Force Field for Aqueous Chloride and Copper Chloride Obaidur Rahaman, Adri C. T. van Duin, Vyacheslav S. Bryantsev, Jonathan E. Mueller, Santiago D. Solares, William A. Goddard III, Douglas J. Doren The Journal of Physical Chemistry A 2010 114 (10), 3556-3568
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:17862
Deposited By: Tony Diaz
Deposited On:21 Apr 2010 16:55
Last Modified:17 Nov 2020 00:42

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