Interaction of water with PuO2 surfaces

Catalogs:


Overview
This is a computational study of the interaction of AnO2 (An = U, Np, Pu) surfaces with water. Typically, such studies are performed using density functional theory (DFT) in conjunction with periodic boundary conditions (PBC). This alternative solution is to employ hybrid DFT, in which a certain amount of the exact exchange energy of Hartree Fock theory is incorporated into the Hamiltonian.
Tags
  • DISTINCTIVE
  • PuO2 and Fuel Residues

Developed by

University College London
View developer
Ian Seed
Author: Ian Seed
Created: 2020-11-10 Modified: 2020-11-10
Offline