Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons

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dc.citation.articleNumber164507
dc.citation.journalTitleThe Journal of Chemical Physics
dc.citation.volumeNumber148
dc.contributor.authorSinger, P.M.
dc.contributor.authorAsthagiri, D.
dc.contributor.authorChen, Z.
dc.contributor.authorParambathu, A. Valiya
dc.contributor.authorHirasaki, G.J.
dc.contributor.authorChapman, W.G.
dc.date.accessioned2018-09-11T20:40:46Z
dc.date.available2018-09-11T20:40:46Z
dc.date.issued2018
dc.description.abstractThe role of internal motions and molecular geometry on 1H NMR relaxation rates in liquid-state hydrocarbons is investigated using MD (molecular dynamics) simulations of the autocorrelation functions for intramolecular and intermolecular 1H–1H dipole-dipole interactions. The effects of molecular geometry and internal motions on the functional form of the autocorrelation functions are studied by comparing symmetric molecules such as neopentane and benzene to corresponding straight-chain alkanes n-pentane and n-hexane, respectively. Comparison of rigid versus flexible molecules shows that internal motions cause the intramolecular and intermolecular correlation-times to get significantly shorter, and the corresponding relaxation rates to get significantly smaller, especially for longer-chain n-alkanes. Site-by-site simulations of 1H’s across the chains indicate significant variations in correlation times and relaxation rates across the molecule, and comparison with measurements reveals insights into cross-relaxation effects. Furthermore, the simulations reveal new insights into the relative strength of intramolecular versus intermolecular relaxation as a function of internal motions, as a function of molecular geometry, and on a site-by-site basis across the chain.
dc.identifier.citationSinger, P.M., Asthagiri, D., Chen, Z., et al.. "Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons." <i>The Journal of Chemical Physics,</i> 148, (2018) AIP: https://doi.org/10.1063/1.5023240.
dc.identifier.doihttps://doi.org/10.1063/1.5023240
dc.identifier.urihttps://hdl.handle.net/1911/102503
dc.language.isoeng
dc.publisherAIP
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
dc.titleRole of internal motions and molecular geometry on the NMR relaxation of hydrocarbons
dc.typeJournal article
dc.type.dcmiText
dc.type.publicationpublisher version
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