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Theory and simulation framework for the relaxation of nuclear spin order in porous media

Theory and simulation framework for the relaxation of nuclear spin order in porous media
Theory and simulation framework for the relaxation of nuclear spin order in porous media
The theory of nuclear spin relaxation in a liquid permeating a solid structure of irregular geometry is examined. The effects of restricted diffusion and the demagnetizing field generated by an inhomogeneous distribution of magnetic susceptibility in the system are explored. A framework comprising Brownian Dynamics, average Hamiltonian theory, and Liouville-space spin dynamics is proposed for simulating nuclear spin relaxation in 3D models of random structures obtained from CT scans of actual samples. Simulations results are compared with experimental data. An analytical solution valid within approximation is also reported.
1520-5207
6536-6546
Cartlidge, Topaz A. A.
f7afbdd8-5906-46d3-bd5f-454b706e8247
Robertson, Thomas B. R.
957b392c-1212-4721-bd6d-d1e00ed50a09
Utz, Marcel
c84ed64c-9e89-4051-af39-d401e423891b
Pileio, Giuseppe
13f78e66-0707-4438-b9c9-6dbd3eb7d4e8
Cartlidge, Topaz A. A.
f7afbdd8-5906-46d3-bd5f-454b706e8247
Robertson, Thomas B. R.
957b392c-1212-4721-bd6d-d1e00ed50a09
Utz, Marcel
c84ed64c-9e89-4051-af39-d401e423891b
Pileio, Giuseppe
13f78e66-0707-4438-b9c9-6dbd3eb7d4e8

Cartlidge, Topaz A. A., Robertson, Thomas B. R., Utz, Marcel and Pileio, Giuseppe (2022) Theory and simulation framework for the relaxation of nuclear spin order in porous media. The Journal of Physical Chemistry B, 126 (34), 6536-6546. (doi:10.1021/acs.jpcb.2c03575).

Record type: Article

Abstract

The theory of nuclear spin relaxation in a liquid permeating a solid structure of irregular geometry is examined. The effects of restricted diffusion and the demagnetizing field generated by an inhomogeneous distribution of magnetic susceptibility in the system are explored. A framework comprising Brownian Dynamics, average Hamiltonian theory, and Liouville-space spin dynamics is proposed for simulating nuclear spin relaxation in 3D models of random structures obtained from CT scans of actual samples. Simulations results are compared with experimental data. An analytical solution valid within approximation is also reported.

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e-pub ahead of print date: 17 August 2022
Published date: 1 September 2022
Additional Information: Funding Information: This work was funded by the Leverhulme Trust under Research Project Grant RPG-2019-298. Funding was also provided by the European Commission under the H2020 FETOPEN Project “TISuMR” (737034). This work was supported by the Engineering and Physical Research Council (Grant Number EP/P030491/1), and by the National Research Facility for Lab X-ray CT (NXCT) through EPSRC Grant EP/T02593X/1. The authors acknowledge the μ-VIS X-ray Imaging Centre at the University of Southampton for the provision of the X-ray tomographic imaging facilities. In particular, Dr Kathryn Rankin and Ronan Smith are thanked for technical support. Publisher Copyright: © 2022 American Chemical Society.

Identifiers

Local EPrints ID: 470187
URI: http://eprints.soton.ac.uk/id/eprint/470187
ISSN: 1520-5207
PURE UUID: a3ec6208-0e96-4875-9eee-8e8994742b6a
ORCID for Thomas B. R. Robertson: ORCID iD orcid.org/0000-0001-9394-6185
ORCID for Marcel Utz: ORCID iD orcid.org/0000-0003-2274-9672
ORCID for Giuseppe Pileio: ORCID iD orcid.org/0000-0001-9223-3896

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Date deposited: 04 Oct 2022 16:45
Last modified: 12 Nov 2022 02:57

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Contributors

Author: Topaz A. A. Cartlidge
Author: Marcel Utz ORCID iD
Author: Giuseppe Pileio ORCID iD

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