Hydrogen Bonding and Dielectric Spectra of Ethylene Glycol-Water Mixtures from Molecular Dynamics Simulations.

ABSTRACT: 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 overestimated 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 x_E. A similar picture is predicted for the time scales of EG conformer changes and for molecular reorien

SUBMITTER: Kaiser A 

PROVIDER: S-EPMC5066130 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature