Hydrogen bonding in ethanol under shear.
We study the dependence of viscosity of ethanol on shear rate using constant volume and constant pressure nonequilibrium molecular dynamics simulations, with the emphasis of the interrelationship between breaking, stability, and alignment of hydrogen bonds and shear thinning at high shear rates. We find that although the majority of hydrogen bond breakings occur at low shear rates, we do not observe shear thinning until there is some shear-induced alignment of the hydrogen bonds with the direction of shear.
Petravic
Janka
J
Research School of Chemistry, Australian National University, Canberra ACT 0200, Australia. janka@chem.usyd.edu.au
Delhommelle
Jerome
J