Prediction of EPR Spectra of Liquid Crystals with Doped Spin Probes from Fully Atomistic Molecular Dynamics Simulations: Exploring Molecular Order and Dynamics at the Phase Transition

Egidisus Kuprusevicius, Ruth Edge, Hemant Gopee, Andrew N. Cammidge, Eric J. L. McInnes, Mark R. Wilson, Vasily S. Oganesyan

Research output: Contribution to journalArticlepeer-review

18 Citations (Scopus)

Abstract

Liquid crystals spin their secrets: Electron paramagnetic resonance (EPR) spectra are predicted directly and completely from fully atomistic molecular dynamics (MD) simulations of 4-cyano-4-n-pentylbiphenyl (5CB) nematic liquid crystals with a doped nitroxide spin probe (depicted in yellow; red curve=simulated and blue curve=measured EPR spectrum).
Original languageEnglish
Pages (from-to)11558
Number of pages1
JournalChemistry - A European Journal
Volume16
Issue number38
DOIs
Publication statusPublished - 2010

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