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

Simple item page
dc.citation.articleNumber164507en_US
dc.citation.journalTitleThe Journal of Chemical Physicsen_US
dc.citation.volumeNumber148en_US
dc.contributor.authorSinger, P.M.en_US
dc.contributor.authorAsthagiri, D.en_US
dc.contributor.authorChen, Z.en_US
dc.contributor.authorParambathu, A. Valiyaen_US
dc.contributor.authorHirasaki, G.J.en_US
dc.contributor.authorChapman, W.G.en_US
dc.date.accessioned2018-09-11T20:40:46Zen_US
dc.date.available2018-09-11T20:40:46Zen_US
dc.date.issued2018en_US
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.en_US
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.en_US
dc.identifier.doihttps://doi.org/10.1063/1.5023240en_US
dc.identifier.urihttps://hdl.handle.net/1911/102503en_US
dc.language.isoengen_US
dc.publisherAIPen_US
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.en_US
dc.titleRole of internal motions and molecular geometry on the NMR relaxation of hydrocarbonsen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
1.5023240.pdf
Size:
851.72 KB
Format:
Adobe Portable Document Format
Description:
Download
Collections
Faculty Publications
Chemical and Biomolecular Engineering Publications