Europhys. Lett., 63 (3) , pp. 465-471 (2003)
Memory effects in correlated anisotropic diffusionS. Fritzsche1 and J. Kärger2
1 Leipzig University, Institute for Theoretical Physics Augustusplatz 9-11, D-04109 Leipzig, Germany
2 Leipzig University, Institute for Experimental Physics I Linnéstr. 5, D-04103 Leipzig, Germany
(Received 15 November 2002; accepted in final form 5 June 2003)
Structure-related correlation of the principal values of the diffusion tensor is a unique feature of mass transfer in nanoporous crystalline solids. So far, analytical expressions of this correlation have been based on random-walk models with negligible memory effects. Considering crystals of type MFI for the first time the influence of memory effects on the correlated anisotropy of molecular diffusion is presented in a closed analytical expression. Comparison of the derived dependencies with the results of MD simulations yields satisfactory agreement.
83.10.Mj - Molecular dynamics, Brownian dynamics.
31.15.Qg - Molecular dynamics and other numerical methods.
82.75.Jn - Measurements and modeling of molecule migration in zeolites.
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