title: Molecular dynamics simulations of liquid phase interfaces: understanding the structure of the glycerol/water-dodecane system.
abstract: Modern spectroscopic techniques such as time-resolved second-harmonic-generation spectroscopy allow molecules to be examined selectively directly at phase interfaces. Two-phase systems formed by glycerol/water and alkane layers have previously been studied by time-resolved second-harmonic-generation spectroscopic measurements. In this molecular dynamics study, a triphenylmethane dye was inserted at the glycerol/water-alkane interface and was used as a probe for local properties such as viscosity. We now show how extensive simulations over a wide range of concentrations can be used to obtain a detailed view of the molecular structure at the glycerol/water-alkane interface. Glycerol is accumulated in a double layer adjacent to the alkane interface, which results in increased viscosity of the glycerol/water phase in the direct vicinity of the interface. We also show that conformational ensembles created by classical molecular-dynamics simulations can serve as input for QM/MM calculations, yielding further information such as transition dipoles, which can be compared with spectroscopic measurements.
authors: Computer-Chemie-Centrum and Interdisciplinary Center for Molecular Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg , Nägelsbachstr. 25, 91052 Erlangen, Germany.
authors: Frank R
authors: FR
authors: Beierlein
authors: Andreas M
authors: AM
authors: Krause
authors: Christof M
authors: CM
authors: Jäger
authors: Piotr
authors: P
authors: Fita
authors: Eric
authors: E
authors: Vauthey
authors: Timothy
authors: T
authors: Clark