Scientific article
English

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

Published inLangmuir, vol. 29, no. 38, p. 11898-11907
Publication date2013
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.

Research groups
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
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Journal ISSN0743-7463
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