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Updated: Jan 19, 2026

Author Spotlight: Exploring Intrinsically Disordered Protein Dynamics Through NMR Relaxation Experiments
Published on: November 1, 2024
Numerical simulations of NMR relaxation in chalk using local Robin boundary conditions
M Ögren1, D Jha2, S Dobberschütz2
1Nano-Science Center, Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 København Ø, Denmark; School of Science and Technology, Örebro University, 701 82 Örebro, Sweden.
Abstract:
The interpretation of nuclear magnetic resonance (NMR) data is of interest in a number of fields. In Ögren (2014) local boundary conditions for random walk simulations of NMR relaxation in digital domains were presented. Here, we have applied those boundary conditions to large, three-dimensional (3D) porous media samples. We compared the random walk results with known solutions and then applied them to highly structured 3D domains, from images derived using synchrotron radiation CT scanning of North Sea chalk samples. As expected, there were systematic errors caused by digitalization of the pore surfaces so we quantified those errors, and by using linear local boundary conditions, we were able to significantly improve the output. We also present a technique for treating numerical data prior to input into the ESPRIT algorithm for retrieving Laplace components of time series from NMR data (commonly called T-inversion).
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