A Molecular Dynamics Simulation Study of the Density and Temperature Dependence of Self-diffusion in a 'Sphere-cylinder' Micropore

Autor:	David Nicholson, T. Demi
Rok vydání:	1991
Předmět:	Self-diffusion Chemistry General Chemical Engineering Monte Carlo method Thermodynamics General Chemistry Radius Microporous material Mechanics Condensed Matter Physics Molecular dynamics Liquid state Modeling and Simulation Cylinder General Materials Science SPHERES Information Systems
Zdroj:	Molecular Simulation. 7:121-134
ISSN:	1029-0435 0892-7022
DOI:	10.1080/08927029108022454
Popis:	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.
Databáze:	OpenAIRE
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