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The new CVF model is reliable, efficient, scalable and transferable, and incorporates ab initio quantum calculations that accurately reproduce the thermodynamic properties of water under different conditions.

This effect was confirmed through ab initio molecular dynamics simulations, which revealed the migration pathways of protons near the Sc cation when transporting across the material.

Some key questions that ab initio calculations can help answer are the binding energies and properties of atomic nuclei and the link between nuclear structure and the underlying interactions between protons and neutrons.

The extensive ab initio molecular dynamics simulations used in this study were still limited by their short time and length scales and high computational costs in representing the chemical reactions.

“Nearly all of the pieces are in a musical style Bach wouldn’t immediately recognize, so, there’s a kind of distancing ‘ab initio’ in the project.”