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

Beierlein, Frank R.; Krause, Andreas M.; Jäger, Christof M.; Fita, Piotr; Vauthey, Eric; Clark, Timothy

doi:10.1021/la4021355

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Title		Molecular dynamics simulations of liquid phase interfaces: understanding the structure of the glycerol/water–dodecane system
Authors		Beierlein, Frank R. Krause, Andreas M. Jäger, Christof M. Fita, Piotr Vauthey, Eric Clark, Timothy
Published in		Langmuir. 2013, vol. 29, no. 38, p. 11898-11907
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.
Identifiers		DOI: 10.1021/la4021355
Full text		Article (Published version) (563 Kb) - Limited access to UNIGE
Structures		Faculté des sciences / Section de chimie et biochimie / Département de chimie physique
Research group		Groupe Vauthey
Citation (ISO format)		BEIERLEIN, Frank R. et al. Molecular dynamics simulations of liquid phase interfaces: understanding the structure of the glycerol/water–dodecane system. In: Langmuir, 2013, vol. 29, n° 38, p. 11898-11907. doi: 10.1021/la4021355 https://archive-ouverte.unige.ch/unige:30152