Molecular Dynamics Simulations of Liquid Phase Interfaces: Understanding the Structure of the Glycerol/Water–Dodecane System
Beierlein F, Krause A, Jäger C, Fita P, Vauthey E, Clark T (2013)
Publication Type: Journal article
Publication year: 2013
Journal
Book Volume: 29
Pages Range: 11898--11907
Volume: 29
Issue: 38
Journal Issue: 38
DOI: 10.1021/la4021355
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 with CRIS profile
Frank Beierlein
Computer-Chemie-Centrum
Andreas Krause
Computer-Chemie-Centrum
Christof Jäger
Computer-Chemie-Centrum
Timothy Clark
Computer-Chemie-Centrum
Additional Organisation(s)
Involved external institutions
Switzerland (CH)How to cite
APA:
Beierlein, F., Krause, A., Jäger, C., Fita, P., Vauthey, E., & Clark, T. (2013). Molecular Dynamics Simulations of Liquid Phase Interfaces: Understanding the Structure of the Glycerol/Water–Dodecane System. Langmuir, 29(38), 11898--11907. https://doi.org/10.1021/la4021355
MLA:
Beierlein, Frank, et al. "Molecular Dynamics Simulations of Liquid Phase Interfaces: Understanding the Structure of the Glycerol/Water–Dodecane System." Langmuir 29.38 (2013): 11898--11907.
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