Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 114, Issue 21, Pages 6298-6307Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp101332k
Keywords
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Funding
- National Science Foundation (NSF) [CHE-0958664]
- Center for Environmental Kinetics Analysis (CEKA)
- NSF- and DOE-sponsored Environmental Molecular Science Institute [NSF CHE-0431328]
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We adopt a classical force field methodology. ReaxFF, which is able to reproduce chemical reactions, and train its parameters or 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 arc considered: the lattice parameters of a selected set of iron minerals, and the molecular dynamics simulation of a model for alpha-FeOOH (goethite)-water interaction. Reliability and limitations of the developed force fields in predicting structure and energetics are discussed.
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