title: Efficient analysis of highly complex nuclear magnetic resonance spectra of flexible solutes in ordered liquids by using molecular dynamics.
abstract: The NMR spectra of n-pentane as solute in the liquid crystal 5CB are measured at several temperatures in the nematic phase. Atomistic molecular dynamics simulations of this system are carried out to predict the dipolar couplings of the orientationally ordered pentane, and the spectra predicted from these simulations are compared with the NMR experimental ones. The simulation predictions provide an excellent starting point for analysis of the experimental NMR spectra using the covariance matrix adaptation evolutionary strategy. This shows both the power of atomistic simulations for aiding spectral analysis and the success of atomistic molecular dynamics in modeling these anisotropic systems.
authors.affiliation: Chemistry Department, University of British Columbia, 2036 Main Mall, Vancouver, British Columbia V6T 1Z1, Canada. adri@chem.ubc.ca
authors.forename: Adrian C J
authors.initials: AC
authors.lastname: Weber
authors.forename: Antonio
authors.initials: A
authors.lastname: Pizzirusso
authors.forename: Luca
authors.initials: L
authors.lastname: Muccioli
authors.forename: Claudio
authors.initials: C
authors.lastname: Zannoni
authors.forename: W Leo
authors.initials: WL
authors.lastname: Meerts
authors.forename: Cornelis A
authors.initials: CA
authors.lastname: de Lange
authors.forename: E Elliott
authors.initials: EE
authors.lastname: Burnell