Jump to main content
Jump to site search

Issue 27, 2017
Previous Article Next Article

Efficient simulation of ultrafast magnetic resonance experiments

Author affiliations

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 paper, 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.

Graphical abstract: Efficient simulation of ultrafast magnetic resonance experiments

Back to tab navigation

Publication details

The article was received on 09 May 2017, accepted on 06 Jun 2017 and first published on 06 Jun 2017


Article type: Paper
DOI: 10.1039/C7CP03074F
Citation: Phys. Chem. Chem. Phys., 2017,19, 17577-17586
  • Open access: Creative Commons BY license
  •   Request permissions

    Efficient simulation of ultrafast magnetic resonance experiments

    L. Guduff, A. J. Allami, C. van Heijenoort, J. Dumez and I. Kuprov, Phys. Chem. Chem. Phys., 2017, 19, 17577
    DOI: 10.1039/C7CP03074F

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements