Molecular-dynamics simulations of liquid phase interfaces: understanding the structure of the glycerol/water-dodecane system

Frank Beierlein, Andreas Krause, Christof Jaeger, Piotr Fita, Eric Vauthey, Tim Clark

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Pages (from-to)11898-11907
Number of pages9
JournalLangmuir
Volume29
Issue number38
Early online date27 Aug 2013
DOIs
Publication statusPublished - 27 Aug 2013

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