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dc.contributor.authorSinger, P.M.
Asthagiri, D.
Chen, Z.
Parambathu, A. Valiya
Hirasaki, G.J.
Chapman, W.G.
dc.date.accessioned 2018-09-11T20:40:46Z
dc.date.available 2018-09-11T20:40:46Z
dc.date.issued 2018
dc.identifier.citation Singer, P.M., Asthagiri, D., Chen, Z., et al.. "Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons." The Journal of Chemical Physics, 148, (2018) AIP: https://doi.org/10.1063/1.5023240.
dc.identifier.urihttps://hdl.handle.net/1911/102503
dc.description.abstract The 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.language.iso eng
dc.publisher AIP
dc.rights Article 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.title Role of internal motions and molecular geometry on the NMR relaxation of hydrocarbons
dc.type Journal article
dc.citation.journalTitle The Journal of Chemical Physics
dc.citation.volumeNumber 148
dc.type.dcmi Text
dc.identifier.doihttps://doi.org/10.1063/1.5023240
dc.identifier.pmid 29716197
dc.type.publication publisher version
dc.citation.articleNumber 164507


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