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Ethanol Solvation in Water Studied on a Molecular Scale by Photoelectron Spectroscopy
Univ Fed Bahia, Inst Phys, BR-40170115 Salvador, BA, Brazil..
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics. Uppsala University, Disciplinary Domain of Science and Technology, Biology, Department of Cell and Molecular Biology, Computational Biology and Bioinformatics.
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Molecular and Condensed Matter Physics.
Lund Univ, MAX Lab 4, POB 118, SE-22100 Lund, Sweden..
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2017 (English)In: Journal of Physical Chemistry B, ISSN 1520-6106, E-ISSN 1520-5207, Vol. 121, no 33, p. 7916-7923Article in journal (Refereed) Published
Abstract [en]

Because of the amphiphilic properties of alcohols, hydrophobic hydration is important in the alcohol water system. In the present paper we employ X-ray photoelectron spectroscopy (XPS) to investigate the bulk and surface molecular structure of ethanol water mixtures from 0.2 to 95 mol %. The observed XPS binding energy splitting between the methyl C is and hydroxymethyl C is groups (BES_[CH3-CH2OH]) as a function of the ethanol molar percentage can be divided into different regions: one below 35 mol % with higher values (about 1.53 eV) and one starting at 60 mol % up to 95 mol % with 1.49 eV as an average value. The chemical shifts agree with previous quantum mechanics/molecular mechanics (QM/MM) calculations [Loytynoja, T.; et al. J. Phys. Chem. B 2014, 118, 13217]. According to these calculations, the BES_[CH3-CH2OH] is related to the number of hydrogen bonds between the ethanol and the surrounding molecules. As the ethanol concentration increases, the average number of hydrogen bonds decreases from 2.5 for water-rich mixtures to 2 for pure ethanol. We give an interpretation for this behavior based on how the hydrogen bonds are distributed according to the mixing ratio. Since our experimental data are surface sensitive, we propose that this effect may also be manifested at the interface. From the ratio between the XPS C is core lines intensities we infer that below 20 mol % the ethanol molecules have their hydroxyl groups more hydrated and possibly facing the solution's bulk. Between 0.1 and 14 mol %, we show the formation of an ethanol monolayer at approximately 2 mol %. Several parameters are derived for the surface region at monolayer coverage.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017. Vol. 121, no 33, p. 7916-7923
National Category
Physical Chemistry
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URN: urn:nbn:se:uu:diva-335233DOI: 10.1021/acs.jpcb.7b02382ISI: 000408598300020PubMedID: 28715892OAI: oai:DiVA.org:uu-335233DiVA, id: diva2:1162840
Available from: 2017-12-05 Created: 2017-12-05 Last updated: 2017-12-05Bibliographically approved

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Walz, Marie-MadeleineEkholm, VictorBjörneholm, Olle

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