Parameterization of reactive force field: Dynamics of the [Nb 6O19Hx](8-x)- lindqvist polyoxoanion in bulk water

Alexey L. Kaledin, Adri C.T. Van Duin, Craig L. Hill, Djamaladdin G. Musaev

Research output: Contribution to journalArticle

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Abstract

We present results on parameterization of reactive force field [van Duin, A. C. T.; Dasgupta, S.; Lorant, F.; Goddard, W. A. ReaxFF: A Reactive Force Field for Hydrocarbons. J. Phys. Chem. A 2001, 105, 9396-9409] for investigating the properties of the [Nb6O19Hx] (8-x)- Lindqvist polyoxoanion, x = 0-8, in water. Force-field parameters were fitted to an extensive data set consisting of structures and energetics obtained at the Perdew-Burke-Ernzerhof density functional level of theory. These parameters can reasonably describe pure water structure as well as water with an excess of H+ and OH- ions. Molecular dynamics simulations were performed on [Nb6O19H x](8-x)-, x = 0-8, submerged in bulk water at 298 K. Analysis of the MD trajectories showed facile H atom transfer between the protonated polyoxoanion core and bulk water. The number of oxygen sites labeled with an H atom was found to vary depending on the pH of the solution. Detailed analysis shows that the total number of protons at bridging (terminal), η-O (μ2-O), sites ranges from 3(1) at pH 7, to 2(0) at pH 11, to 1(0) at pH 15. These findings closely reflect available experimental measurements.

Original languageEnglish (US)
Pages (from-to)6967-6974
Number of pages8
JournalJournal of Physical Chemistry A
Volume117
Issue number32
DOIs
StatePublished - Aug 15 2013

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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