Data related to the article "Molecular dynamics simulations for the prediction of thermophysical properties of plutonium-based molten salts"

Contains input files and data used to generate the figures of the article:

Molecular dynamics simulations for the prediction of thermophysical properties of plutonium-based molten salts
(Giovanni Pireddu*, Mirella Simoes Santos*, David Lambertin, Timothée Kooyman)

*:Equal contribution

Journal of Nuclear Materials
DOI: https://doi.org/10.1016/j.jnucmat.2024.155124

The folder EXAMPLE_INPUT_FILES contains typical MetalWalls(https://doi.org/10.21105/joss.02373) (repository(https://gitlab.com/ampere2/metalwalls)) input files used to perform the molecular simulations.

The folder DATA_FIGURES contains the processed data used to plot the figures of the paper (see below).

Figure 2:
- 'Fig2_Density.dat' : density as a function of temperature  (binary system, calculated from MD simulations)

Figure 3:
- 'Fig3_HCap.dat' : heat capacity as a function of temperature (binary system, calculated from MD simulations)

Figure 4:
- 'Fig4_Density.dat' : density as a function of temperature (ternary system, calculated from MD simulations)