Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 120, Issue 40, Pages 10515-10523Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.6b05236
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Funding
- Tyrolean Science Fund (TWF)
- Austrian Science Fund (FWF) [I200-N19, P28979-N27]
- Austrian Ministry of Science BMWF as part of the UniInfrastrukturprogramm of the research center Scientific Computing at the University of Innsbruck
- Russian Foundation of Basic Research (RFBR) [14-03-0093a]
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Mixtures of ethylene glycol with water are a prominent, example of media with variable viscosity. Classical molecular dynamics simulations at room temperature were performed for mixtures of ethylene glycol (EG) and water with EG mole fractions of x(E) = 0.0, 0.1, 0.2, 0.4, 0.6, 0.9, 1.0. The calculated dielectric loss spectra were in qualitative agreement with experiment. We found a slightly over-estimated slowdown of the dynamics with increasing EG concentration compared to experimental data. Statistics of the hydrogen bond network and hydrogen bond lifetimes were derived from suitable time correlation functions and also show a slowdown in the dynamics with increasing xE. A similar picture is predicted for the time scales of EG conformer changes: and for molecular reorientation. A slight blue shift was obtained for the power spectra of the molecular center of mass motion. The results were used to give a qualitative interpretation of the origin of three different relaxation times that appear in experimental complex dielectric spectra and of their change with x(E).
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