Density Functional Theory Calculations on Nucleation and Nanoparticles in the Fe-O-H system
EMSL Project ID
39894
Abstract
Molecular simulation of nanoscale and larger processes has generally required the use of classical force fields because quantum calculations are too computationally demanding and often do not scale well with the number of processors used. Unfortunately, classical force fields generally have not had the ability to model bond-breaking and bond-making events such at H+ transfer between functional groups. A new force field, ReaxFF (Reference), holds the promise of being flexible and accurate enough to allow for larger scale (e.g., 10,000 atoms and 10 ns) molecular simulations while modeling chemical reactions. We are attempting to test and refine ReaxFF for the Fe-O-H system so we can model Fe-mineral/water interfaces, especially those of Fe-oxyhydroxide nanoparticles. In order to do this, accurate quantum mechanical calculations of these systems are required as benchmarks for the ReaxFF calculations. In this project, we propose to perform DFT calculations on alpha-FeOOH (goethite) surfaces with water and nanoparticles of phases such as goethite, ferrihydrite and hematite in order to have a basis for developing ReaxFF and performing larger scale simulations.
Project Details
Project type
Exploratory Research
Start Date
2010-11-08
End Date
2011-11-13
Status
Closed
Released Data Link
Team
Principal Investigator