Efficient simulation of ultrafast magnetic resonance experiments
Efficient simulation of ultrafast magnetic resonance experiments
Magnetic resonance spectroscopy and imaging experiments in which spatial dynamics (diffusion and flow) closely coexists with chemical and quantum dynamics (spin-spin couplings, exchange, cross-relaxation, etc.) have historically been very hard to simulate – Bloch-Torrey equations do not support complicated spin Hamiltonians, and the Liouville - von Neumann formalism does not support explicit spatial dynamics. In this communication, we formulate and implement a more advanced simulation framework based on the Fokker-Planck equation. The proposed methods can simulate, without significant approximations, any spatio-temporal magnetic resonance experiment, even in situations when spatial motion co-exists intimately with quantum spin dynamics, relaxation and chemical kinetics.
Guduff, Ludmilla
9364c22f-fbc8-42a1-a9d7-d62f3b65b770
Allami, Ahmed, Jassim
28371dc0-6ccb-4e08-80a4-c35f499fdc03
van Heijenoort, Carine
8989e5bc-5059-4e6c-b8f6-df253cab662c
Dumez, Jean-Nicolas
9e2e29e1-fe59-40ea-97e0-e4dce6a12e8c
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Guduff, Ludmilla
9364c22f-fbc8-42a1-a9d7-d62f3b65b770
Allami, Ahmed, Jassim
28371dc0-6ccb-4e08-80a4-c35f499fdc03
van Heijenoort, Carine
8989e5bc-5059-4e6c-b8f6-df253cab662c
Dumez, Jean-Nicolas
9e2e29e1-fe59-40ea-97e0-e4dce6a12e8c
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Guduff, Ludmilla, Allami, Ahmed, Jassim, van Heijenoort, Carine, Dumez, Jean-Nicolas and Kuprov, Ilya
(2017)
Efficient simulation of ultrafast magnetic resonance experiments.
Physical Chemistry Chemical Physics.
(doi:10.1039/C7CP03074F).
Abstract
Magnetic resonance spectroscopy and imaging experiments in which spatial dynamics (diffusion and flow) closely coexists with chemical and quantum dynamics (spin-spin couplings, exchange, cross-relaxation, etc.) have historically been very hard to simulate – Bloch-Torrey equations do not support complicated spin Hamiltonians, and the Liouville - von Neumann formalism does not support explicit spatial dynamics. In this communication, we formulate and implement a more advanced simulation framework based on the Fokker-Planck equation. The proposed methods can simulate, without significant approximations, any spatio-temporal magnetic resonance experiment, even in situations when spatial motion co-exists intimately with quantum spin dynamics, relaxation and chemical kinetics.
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Accepted/In Press date: 6 June 2017
e-pub ahead of print date: 6 June 2017
Organisations:
Chemistry, Computational Systems Chemistry
Identifiers
Local EPrints ID: 411622
URI: http://eprints.soton.ac.uk/id/eprint/411622
ISSN: 1463-9076
PURE UUID: 8b2796cd-4ac3-4bdd-a707-dfcdd3e612f3
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Date deposited: 21 Jun 2017 16:31
Last modified: 16 Mar 2024 05:27
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Contributors
Author:
Ludmilla Guduff
Author:
Ahmed, Jassim Allami
Author:
Carine van Heijenoort
Author:
Jean-Nicolas Dumez
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