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How does hydrogen bond network analysis reveal the golden ratio of water–glycerol mixtures?
School of Chemical, Biological and Materials Engineering, University of Oklahoma, Norman, Oklahoma, US.
School of Chemical, Biological and Materials Engineering, University of Oklahoma, Norman, Oklahoma, US.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Machine Elements.ORCID iD: 0000-0001-6085-7880
School of Chemical, Biological and Materials Engineering, University of Oklahoma, Norman, Oklahoma, US.
2020 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 22, no 5, p. 2887-2907Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2020. Vol. 22, no 5, p. 2887-2907
National Category
Tribology (Interacting Surfaces including Friction, Lubrication and Wear)
Research subject
Machine Elements
Identifiers
URN: urn:nbn:se:ltu:diva-77772DOI: 10.1039/C9CP06246GISI: 000517561500026PubMedID: 31950122OAI: oai:DiVA.org:ltu-77772DiVA, id: diva2:1394583
Note

Validerad;2020;Nivå 2;2020-02-19 (johcin)

Available from: 2020-02-19 Created: 2020-02-19 Last updated: 2020-04-01Bibliographically approved

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Shi, Yijun

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