| AVS 59th Annual International Symposium and Exhibition | |
| Thin Film | Tuesday Sessions |
| Session TF+AS-TuA |
| Session: | Modeling and Analysis of Thin Films |
| Presenter: | D.W. Brenner, North Carolina State University |
| Authors: | D.W. Brenner, North Carolina State University A.D. Dongare, North Carolina State University C.J. O'Brien, North Carolina State University |
| Correspondent: | Click to Email |
Corrosion products in light water reactors are driven to deposit on the fuel rods, which reduces their efficiency and lifetime. The thermodynamics and kinetics that lead to this deposition are notoriously difficult to characterize in situ experimentally due to the extreme conditions of temperature and radiation within the reactor, and the relationship of deposits studied ex situ to processes under reactor conditions is unclear. It is thought that deposition is related to bubbles that form at the surface of the fuel rods due to sub-cooled boiling, but further details are lacking. We have been using first principles methods combined with molecular modeling to understand the thermodynamic driving force for this deposition, including how pH, pressure, temperature, and aqueous versus semi-aqueous “bubble” environments affects this driving force. The results of these calculations, which include studies of solvated ions, clusters and solid surfaces containing Ni, Fe, O, B, C and H will be presented along with ideas for suppressing deposition based on these results. The broader implications of our calculations for understanding and controlling film deposition in various types of aqueous environments will also be discussed.
This research is supported by the Department of Energy