Molecular dynamics simulations of liquid nitrogen monoxide

Molecular dynamics (MD) simulations have been employed to study the thermodynamics, microscopic structure, and dynamics of liquid nitrogen monoxide. Calculations were conducted at various temperatures ranging from 120 to 144 K and densities corresponding to the liquid coexistence density along the boiling line between 1.1 and 9 bar. Emphasis was placed on the study of dimerization and clustering. The self-diffusion coefficient was calculated using the mean-squared displacement, while the shear and bulk viscosities, as well as thermal conductivity were derived from the respective time-dependent correlation functions. Our calculations are compared with previous classical simulations and corresponding experimental measurements. The model successfully replicates specific nitric oxide properties, such as its microscopic structure and shear viscosity. A significant novel finding is the non-Arrhenius temperature dependence of the (NO) 2 diffusion coefficient, alongside the demonstration of a complex temperature dependence for thermal conductivity. • Molecular Dynamics (MD) simulations were conducted for the NO/N 2 O 4 system. • A classical fully atomic interaction potential was employed to model the system in the liquid phase. • The results for microscopic structure, shear viscosity, and thermal conductivity showed good agreement with previous experimental work. • Self-diffusion coefficients and bulk viscosity were also calculated, although no related experimental data are available for comparison. • These findings are crucial for advancing the understanding of NOx species in condensed matter.