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

摘要

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).