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. 2017 Aug 17;7:6489. doi: 10.1038/s41598-017-06423-5

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© The Author(s) 2017

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Molecular distributions of guaiacol, water and EtOH along the z-axis for different EtOH concentrations. The figure shows the results of liquid-air interface simulations over 50 ns of the mass density distributions of water (WAT, red), guaiacol (GUC, black) and EtOH (blue) in a mixture. For clarity, calculated mass densities were averaged along the z-axis and the mass density of guaiacol was multiplied by a factor of 50. Values are here presented as the mean ± standard deviation from five separate 30 ns blocks of data covering the total simulation time of 50 ns (0–30 ns, 5−35 ns, 10–40 ns, 15–45 ns, and 20–50 ns).