Project Title

Molecular Dynamics Study of Biphasic Liquid-Liquid System Relevant to Nuclear Fuel Cycle: Study of TBP-Nitric Acid-Water System

PI

David Wu and Jenifer Braley

Email

dwu@mines.edu

Department

CHGC

Project summary

This project aims to study the aggregation chemistry of biphasic liquid-liquid systems relevant to the spent fuel reprocessing component of the nuclear fuel cycle. The research goal is to understand the formation of extractant-nitric acid-metal ion complexes and the role that the extractant molecule has in the phenomenon of third phase formation. Various biphasic system compositions will be studied to observe the effect of nitric acid and extractant concentration, extractant choice and organic phase solvent on complexation and aggregation.

High Performance Computing is needed because of the relatively long timescales associated with the complexation process that occurs over a large domain.

Commercial software

GROMACS

Open Source software

None