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Molecular Simulation
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Structural and dynamic properties of liquid alkali metals: molecular dynamics

F. Juan-Coloa a; D. Osorio-González a; P. Rosendo-Francisco a; J. López-Lemus a a Facultad de Ciencias, Universidad Autónoma del Estado de México, Av. Instituto Literario 100, Toluca, México Online Publication Date: 01 December 2007 To cite thisArticle: Juan-Coloa, F., Osorio-González, D., Rosendo-Francisco, P. and López-Lemus, J. (2007) 'Structural and dynamic properties of liquid alkali metals: molecular dynamics', Molecular Simulation, 33:14, 1167 - 1172 To link to this article: DOI: 10.1080/08927020701586928 URL: http://dx.doi.org/10.1080/08927020701586928

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Structural and dynamic properties of liquid alkali metals: molecular dynamics
´ ´ F. JUAN-COLOA, D. OSORIO-GONZALEZ, P. ROSENDO-FRANCISCO and J. LOPEZ-LEMUS*
´ ´ ´ Facultad de Ciencias, Universidad Autonoma del Estado de Mexico, Av. Instituto Literario 100, CP 50000 Toluca,Mexico (Received June 2007; in final form July 2007)

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 twoadjustment 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 resultswhere 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.
Keywords: Molecular dynamics; Liquid alkali metals; Transport properties; Shear viscosity PACS: 31.15.Qg

1. Introduction Traditionally alkali metals have been studied insidean experimental and theoretical framework [1 – 3]. During the last years with the technology advances and the development of computers, the computer simulation has been of great utility to increase the knowledge about the liquid phase of metals. Frank [4] performed one of first efforts to study the structure of liquid metals. Physical properties of liquid metals have been studied by means of...