Title: A Molecular Dynamics Simulation Study of the Density and Temperature Dependence of Self-diffusion in a “Sphere-cylinder” Micropore
Abstract:Abstract We report Molecular Dynamics calculations of density profiles and self-diffusion coefficients of Lennard-Jones fluids confined in a pore of "sphere-cylinder" geometry consisting of spheres in...Abstract We report Molecular Dynamics calculations of density profiles and self-diffusion coefficients of Lennard-Jones fluids confined in a pore of "sphere-cylinder" geometry consisting of spheres interconnected through cylindrical sections. The geometrical characteristics were the radius of the cylinder R = 2σ, the ratio of the radius of the cylinder to radius of the sphere R/Rs = 0.85 and the ratio of length of cylinder to length of sphere L/A = 1.5. The results were compared with previous results on a cylindrical pore of the same radius as that of the cylindrical section of this model and it was found that the self-diffusion coefficients parallel to the pore walls were generally lower although their relative difference was within statistical errors. Key Words: sphere-cylinder geometrymolecular dynamicsdiffusion coefficientsRead More
Publication Year: 1991
Publication Date: 1991-05-01
Language: en
Type: article
Indexed In: ['crossref']
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Cited By Count: 8
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