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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T1 - 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

AU - Hagslätt, H

AU - Jönsson, Bengt

AU - Nyden, M

AU - Söderman, Olle

PY - 2003

Y1 - 2003

N2 - 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.

AB - 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.

KW - Simulation

KW - Finite element method

KW - Propagator

KW - Diffusion

KW - Pulsed field gradient NMR

U2 - 10.1016/S1090-7807(02)00039-3

DO - 10.1016/S1090-7807(02)00039-3

M3 - Article

VL - 161

SP - 138

EP - 147

JO - Journal of Magnetic Resonance

JF - Journal of Magnetic Resonance

SN - 1096-0856

IS - 2

ER -