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Nuclear magnetic long-lived state relaxation

Project description

New tools could reliably predict the polarisation lifetime of magnetic nuclear spins

A major advantage of nuclear magnetic resonance is the relatively long lifetimes of excited nuclear spin states, which allow a deeper understanding of the behaviour and motion of chemical substances. Until now, there has been no method of reliably predicting the lifetimes of long-lived states, which can range from few minutes to hours. What is more, finding the molecules that can function as magnetic resonance beacons is based on guesswork. The EU-funded NuMagLongRx project plans to develop advanced computational tools to facilitate the design of magnetic resonance beacons that can preserve spin polarisation for many hours. All tools will be open source and supported by documentation, workshops, instructional videos, social media posts and online examples.

Objective

This project will develop computational tools that are critical in pushing forward the science of long-lived states (LLS) and their utilization as magnetic resonance beacons (MRB). The MRB support hyperpolarized nuclear spin order for long times (from few minutes to hours) and can generate enormously enhanced nuclear magnetic resonance (NMR) signals under a specific biochemical or physicochemical stimulus.
Presently, no method exists to reliably predict the LLS lifetimes and the molecules that can function as MRB have been found based only on an educated guess. An algorithm that accurately predicts LLS lifetimes will allow the design of MRB with a specific purpose, and to extend the present record of LLS lifetime to the scale of many hours. The latter will allow MRB to be hyperpolarized in a remote site and transported to the place of use for spectroscopic and imaging investigations.
The computational tools will be disseminated as a free-to-use software package, supported by documentation, workshops, instructional videos, social media posts, and online examples. The package is developed with special attention given to the fact that most of the users will not be experts in computational sciences or theoretical chemistry. The software combines molecular dynamics simulations and quantum chemical calculations in multiscale to produce propagators of the magnetization dynamics. Also, new electronic structure method will be developed to allow the inclusion of all relevant interaction mechanisms. It will include analysis tools to determine the processes and interaction mechanisms that govern LLS relaxation. The software will be experimentally optimized and applied to design MRB that are able to sustain extended LLS lifetimes.

Fields of science

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Coordinator

UNIVERSITY OF SOUTHAMPTON
Net EU contribution
€ 212 933,76
Address
Highfield
SO17 1BJ Southampton
United Kingdom

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Region
South East (England) Hampshire and Isle of Wight Southampton
Activity type
Higher or Secondary Education Establishments
Links
Total cost
€ 212 933,76