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Structural and dynamic properties of liquid alkali metals: molecular dynamics

Molecular dynamics simulations in the canonical ensemble have been performed to calculate structural and transport properties of liquid alkali metals. The alkali metals considered in this work were Na, K, Rb and Cs. Two Yukawa-type potentials were employed as the interaction law among particles. This function is written in terms of two adjustment parameters which make possible tuning the softness of the potential core and the range of the attractive part. The radial distribution functions and transport properties such as self-diffusion and shear viscosity, were calculated in a thermodynamic state near the melting point. The radial distribution function calculated for each alkali metal was compared with previous simulation results where a more elaborated potential was employed. From this comparison we found an excellent agreement. Our results for transport properties were also compared with the available experimental data and a good agreement was found.