We explore the dipolar interactions between two separate nuclear spin ensembles in a mixture containing oil and water. Here we expand initial results [C.A. Meriles, W. Dong, J. Magn. Reson. 181 (2006) 331.] to the case in which both systems have the shape of flat, stacked disks. We find that-in spite of the strong inhomogeneity of the coupling dipolar field-the signal encoded in one of the components can be made approximately proportional to the magnetization in the other. This allows us to use one of these systems as a 'sensor' to indirectly reconstruct the resonance spectrum or to determine the relaxation time of the 'sample' system. In the regime in which dipolar interactions are sufficiently strong, our method can be set to scale-up weaker signals in a non-linear fashion, which, potentially, could allow one to introduce contrast or to improve detection sensitivity of less magnetized samples.
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http://dx.doi.org/10.1016/j.jmr.2007.02.012 | DOI Listing |
ACS Nano
January 2025
Department of Physics and Astronomy, University of Manitoba, Winnipeg R3T 2N2, Canada.
Theory and simulations are used to demonstrate implementation of a variational Bayes algorithm called "active inference" in interacting arrays of nanomagnetic elements. The algorithm requires stochastic elements, and a simplified model based on a magnetic artificial spin ice geometry is used to illustrate how nanomagnets can generate the required random dynamics. Examples of tracking and PID control are demonstrated and shown to be consistent with the original stochastic differential equation formulation of active inference.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Department of Chemistry, Physical and Theoretical Chemistry Laboratory, University of Oxford, Oxford OX1 3QZ, UK.
A theory of singlet fission in carotenoid dimers is presented which aims to explain the mechanism behind the creation of two uncorrelated triplets. Following the excitation of a carotenoid chain "bright" B+u state, there is ultrafast internal conversion to the intrachain "dark" 1B-u triplet-pair state. This strongly exchange-coupled state evolves into a pair of triplets on separate chains and spin-decoheres to form a pair of single, unentangled triplets, corresponding to complete singlet fission.
View Article and Find Full Text PDFChembiochem
January 2025
Institute for Drug Discovery, University of Leipzig, Brüderstr. 34, 04103, Leipzig, Germany.
Recent advances in computational methods like AlphaFold have transformed structural biology, enabling accurate modeling of protein complexes and driving applications in drug discovery and protein engineering. However, predicting the structure of systems involving weak, transient, or dynamic interactions, or of complexes with disordered regions, remains challenging. Nuclear Magnetic Resonance (NMR) spectroscopy offers atomic-level insights into biomolecular complexes, even in weakly interacting and dynamic systems.
View Article and Find Full Text PDFBioorg Chem
January 2025
N.N. Vorozhtsov Novosibirsk Institute of Organic Chemistry, Siberian Branch of the Russian Academy of Sciences, Lavrentyev Avenue 9, Novosibirsk 630090, Russia. Electronic address:
Eudesmane-type sesquiterpene lactone isoalantolactone 1 is of great interest due to its availability, biological activity and synthetic application. Respective series of original spirocyclic (11S,5') (1,2,3-triazoline-eudesma-4,15-enolides) and (11S)-aziridine-eudesma-4,15-enolides were efficiently synthesized via a chemoselective 1,3-dipolar cycloaddition reaction of organic azides to the exocyclic double bond of the lactone ring of isoalantolactone or 13E-(aryl)isoalantolactones by heating in DMF or toluene. The thermal reactions of isoalantolactone with benzyl azide, 2-azidoethanol, or n-butyl azide in 2-methoxyethanol afforded 13-(alkyamino)isoalantolactones formed as a mixture of (Z) and (E)-isomers.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Department of Chemistry, Graduate School of Science, Tohoku University, Sendai 980-8578, Japan.
In the theory of condensed-phase spectroscopy, local field effect is of general importance to account for intermolecular electrostatic interactions. The present paper extends the microscopic treatment of local field effects on the sum frequency generation (SFG) spectroscopy to incorporate quadrupole interactions, since their roles have been increasingly recognized in the SFG spectroscopy. The extended theory involves some corrections to the conventional formulas of the nonlinear susceptibilities in both the interface and bulk regions, including the χIQB term.
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