title: Vibrational sum-frequency generation spectroscopy at the water/lipid interface: molecular dynamics simulation study.
abstract: The sum-frequency generation (SFG) spectrum from the water/[1,2-dimyristoyl-sn-glycero-3-phosphatidylcholine] (DMPC) interface in the OH stretching mode region of water is simulated and shows three spectral peaks which are assigned to different environments. The weak 3590 cm(-1) peak is attributed to a few water molecules coupled to the glycerol backbone of DMCP. The 3470 cm(-1) feature comes from the top water layer adjacent to the hydrophilic headgroup of DMPC. The 3290 cm(-1) peak arises from the near-bulk water nonadjacent to DMPC. The stretching mode corresponding to the 3290 cm(-1) peak is strongly coupled to the neighboring water molecules. In contrast, the 3470 cm(-1) mode is decoupled from the surrounding water molecules, and the orientation of water is governed by DMPC. This decoupling explains the slow relaxation dynamics of water measured in the time-resolved SFG experiment. Despite the similarity of the SFG spectra, the peak origins of water/lipid and water/vapor interfaces are different.
authors.affiliation: University of California, Irvine, California 92617, USA. nagatay@uci.edu
authors.forename: Yuki
authors.initials: Y
authors.lastname: Nagata
authors.forename: Shaul
authors.initials: S
authors.lastname: Mukamel
mesh_terms: D004134:Dimyristoylphosphatidylcholine / Q000737:chemistry*; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D013057:Spectrum Analysis; D013499:Surface Properties; D014732:Vibration; D014867:Water / Q000737:chemistry*
chemical_list: D014867:Water; D004134:Dimyristoylphosphatidylcholine
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