Development of a reactive force field for iron-oxyhydroxide systems

Masoud Aryanpour, Adri Van Duin, James D. Kubicki

Research output: Contribution to journalArticle

100 Citations (Scopus)

Abstract

We adopt a classical force field methodology, ReaxFF, which is able to reproduce chemical reactions, and train its parameters for the thermodynamics of iron oxides as well as energetics of a few iron redox reactions. Two parametrizations are developed, and their results are compared with quantum calculations or experimental measurements. In addition to training, two test cases are considered: the lattice parameters of a selected set of iron minerals, and the molecular dynamics simulation of a model for α-FeOOH (goethite)-water interaction. Reliability and limitations of the developed force fields in predicting structure and energetics are discussed.

Original languageEnglish (US)
Pages (from-to)6298-6307
Number of pages10
JournalJournal of Physical Chemistry A
Volume114
Issue number21
DOIs
StatePublished - Jun 3 2010

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field theory (physics)
Iron
iron
Redox reactions
iron oxides
Lattice constants
Minerals
Molecular dynamics
Chemical reactions
lattice parameters
chemical reactions
education
minerals
Thermodynamics
methodology
molecular dynamics
thermodynamics
Water
Computer simulation
water

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Aryanpour, Masoud ; Van Duin, Adri ; Kubicki, James D. / Development of a reactive force field for iron-oxyhydroxide systems. In: Journal of Physical Chemistry A. 2010 ; Vol. 114, No. 21. pp. 6298-6307.
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Development of a reactive force field for iron-oxyhydroxide systems. / Aryanpour, Masoud; Van Duin, Adri; Kubicki, James D.

In: Journal of Physical Chemistry A, Vol. 114, No. 21, 03.06.2010, p. 6298-6307.

Research output: Contribution to journalArticle

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