Development of a reactive force field for iron-oxyhydroxide systems

Masoud Aryanpour, Adri Van Duin, James D. Kubicki

Research output: Contribution to journalArticlepeer-review

117 Scopus citations

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

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

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