Jump to main content
Jump to site search


How does hydrogen bond network analysis reveal the golden ratio of water–glycerol mixtures?

Author affiliations

Abstract

Properties of water–glycerol mixtures depend closely on the water/glycerol ratio. Around the 30 mol% glycerol concentration mark, the so-called golden ratio of water–glycerol mixtures, several of the mixture's properties have observed maxima or minima, without a clear fundamental explanation. In this work, a series of molecular dynamics simulations have been performed over a wide range of water–glycerol concentrations to analyze the intermolecular hydrogen bond (H-bond) network. The collected values from simulations are justified from both a probabilistic model of H-bonding and from observing the dynamic behavior of each type of H-bonds. The populations of H-bonds that exist at a given concentration of glycerol are largely governed by the probability of one oxygen atom randomly associating with another oxygen atom. However, the H-bonds that glycerol oxygen can form are dependent on the H-bonds that are formed by the other intramolecular glycerol oxygen. Based on the dynamic analysis of each type of H-bonds, there are deviations from randomly associating with another oxygen. Water preferentially donates a hydrogen to a glycerol than to another water molecule. Yet, glycerol has a near-equal likelihood for donating a hydrogen to either another glycerol or a water. This has an effect of increasing the number of H-bonds between water and glycerol molecules and decreasing H-bonds between two water molecules. A maximum contribution of H-bonds between water and glycerol occurs around 30 mol% glycerol which is a concentration where several of the mixture's properties have an observed maxima or minima.

Graphical abstract: How does hydrogen bond network analysis reveal the golden ratio of water–glycerol mixtures?

Back to tab navigation

Article information


Submitted
18 Nov 2019
Accepted
08 Jan 2020
First published
08 Jan 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

How does hydrogen bond network analysis reveal the golden ratio of water–glycerol mixtures?

T. R. Fisher, G. Zhou, Y. Shi and L. Huang, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP06246G

Social activity

Search articles by author

Spotlight

Advertisements