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1994

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/18884

Self and cross-velocity correlation functions and diffusion coefficients in liquids: a molecular dynamics study of binary mixtures of soft spheres

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Abstract

Molecular dynamics simulation is applied to the study of the diffusion properties in binary liquid mixtures made up of soft-sphere particles with different sizes and masses. Self- and distinct velocity correlation functions and related diffusion coefficients have been calculated. Special attention has been paid to the dynamic cross correlations which have been computed through recently introduced relative mean molecular velocity correlation functions which are independent on the reference frame. The differences between the distinct velocity correlations and diffusion coefficients in different reference frames (mass-fixed, number-fixed, and solvent-fixed) are discussed.

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Cristal·lografia, Propietats de la matèria

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Crystallography, Properties of matter

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Articles publicats en revistes (Física de la Matèria Condensada)

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TRULLÀS SIMÓ, Joaquim and PADRÓ I CÁRDENAS, Joan Àngel. Self and cross-velocity correlation functions and diffusion coefficients in liquids: a molecular dynamics study of binary mixtures of soft spheres. Physical Review E. 1994. Vol. 50, num. 2, pags. 1162-1170. ISSN 1063-651X. [consulted: 6 of June of 2026]. Available at: https://hdl.handle.net/2445/18884

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