Nuclear Engineering Division

Nuclear Chemical Engineering

Closing the Nuclear Fuel Cycle: Modeling and Simulation of Chemistry at Interfaces


Candido Pereira

Through Laboratory-directed R&D and the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, Argonne is developing advanced methods to model chemical systems at the interfaces where the reactions occur. Centrifugal contactors are fast and efficient mixer-settlers. Computational fluid dynamics enables exploration of flow characteristics and design issues, eg. hydraulic operation of the mixing zone or comparison of different geometries. Molecular dynamics enable “molecules-by-design” to improve separations throughput, allow rapid prototyping of promising alternative extractants, and account for phenomena in systems in which molecular species experience widely different heterogeneous environments.

Modeling and simulation of chemistry at interfaces

Modeling and simulation of chemistry at interfaces. Click on image to view larger size image.


This work is supported by the U.S. Department of Energy's Fuel Cycle Research and Development Program.