C. Pastorino

Material and thermal properties of MgCl2 molten salt by ab initio and machine-learning molecular-dynamics simulations

We study the structural, thermophysical, and dynamical properties of molten MgCl2 over a wide temperature range using Ab Initio Molecular Dynamics (AIMD) and molecular dynamics simulations based on machine-learning interaction potentials (MLIPs). MLIPs can achieve near-AIMD accuracy at a fraction of the computational c...