A polarizable
interatomic potential is developed for atomistic
simulations of molten MNO3 (M = Li, Na, K) salts. The potential
is parametrized using a force matching method relying on the adjustment
of parameters such that density functional theory generated forces,
stress tensors, and dipole moments are reproduced. Simulations conducted
using the new potential are used to estimate physical parameters of
the melt, which are then compared with available experimental results.
The average calculated densities of NaNO3 and KNO3 are within 2% of the experimental value within the temperature range
studied, while that of LiNO3 is within 3%. Thermal conductivities
and viscosities are estimated using equilibrium calculations and the
Green–Kubo method. The thermal conductivity values of NaNO3 and KNO3 are found to match well with experimental
data, while that of LiNO3 is approximately 20% larger than
experimentally determined values throughout the temperature ranges
simulated. The calculated viscosities are also in good agreement with
experimentally determined values. The (Na
x
K1–x
)NO3 mixture is
also investigated, with densities, thermal conductivities, and viscosities
determined and compared with experimentally determined values where
available. Additionally, radial and angular distribution function
data is presented for all salts, revealing details of the atom-level
structures present in the melts. We have found that the new interatomic
potential is effective for atom scale modeling of the physical properties
of molten nitrate salts.