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Molecular Simulation Volume 7, 1991 - Issue 3-4
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Original Articles

Simulation of Restricted Self-diffusion

L. Coppola Dept. of Chemistry, Dept. of Mathematics, University of Calabria, I-87036, Arcavacata di Rende (CS), Italy
,
S. Di Gregorio Dept. of Chemistry, Dept. of Mathematics, University of Calabria, I-87036, Arcavacata di Rende (CS), Italy
,
G. A. Ranieri Dept. of Chemistry, Dept. of Mathematics, University of Calabria, I-87036, Arcavacata di Rende (CS), Italy
&
G. Rocca Dept. of Chemistry, Dept. of Mathematics, University of Calabria, I-87036, Arcavacata di Rende (CS), Italy
Pages 241-247 | Received 01 Feb 1990, Accepted 01 Jan 1991, Published online: 23 Sep 2006
 
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Abstract

In this paper the simulation of restricted self-diffusion is developed using the formal support of Cellular Automata so that it is described as a local interactions based system with discrete time and space.

The main topic concerns the solvent self-diffusion in some lyotropic mesophases. In the model the lyotropic aggregates are assumed immovable, impenetrable and perfectly reflecting. The simulation data presented is in good accord with Pulsed Field Gradient NMR measurements. Finally the simulation results for motion restricted by single lamella are compared with those obtained by a purely theoretical investigation.

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