Predictions of pulsed field gradient NMR echo-decays for molecules diffusing in various restrictive geometries. Simulations of diffusion propagators based on a finite element method

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Abstract

Pulsed field gradient NMR diffusometry is a promising tool for investigating structures of porous material through determinations of dynamic displacements of molecules in porous systems. A problem with this approach is the lack of closed analytical expressions for echo-decays in anything but idealized pore geometries. We present here an approach based on calculating the appropriate diffusion propagator by means of finite element calculations. The suggested method is quite general, and can be applied to arbitrary porous systems. The protocol for the calculations is outlined and we show results from some different cases: diffusion in confined geometries and in systems that are spatially inhomogeneous with respect to concentration.

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Subject classification (UKÄ) – MANDATORY

  • Physical Chemistry

Keywords

  • Simulation, Finite element method, Propagator, Diffusion, Pulsed field gradient NMR
Original languageEnglish
Pages (from-to)138-147
JournalJournal of Magnetic Resonance
Volume161
Issue number2
Publication statusPublished - 2003
Publication categoryResearch
Peer-reviewedYes