Computer simulation and modeling the metal to insulating transition of liquid mercury via pair, empirical, and many-body potentials

In this study, Monte Carlo simulations were carried out to detect the metal–insulator transition in liquid mercury by changing the static properties at the microscopic scale. In the simulations pair, empirical, and many-body potentials govern metal–metal interactions in the canonical ensemble. The structural and thermodynamic changes over a wide temperature range from 773 to 1773 K are described in the first coordination shell and residual internal energy, respectively. The results reveal that during the simulated heating process, the properties undergo significant change at 1673 K, which is in connection with the metal-nonmetal transition in the liquid. These findings coincide with the experimental observations of this thermodynamic phenomenon. Notably, the free energy of association that renders the system to this thermodynamic state is estimated. Graphical Abstract