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Revealing the Frank–Evans “Iceberg” Structures within the Solvation Layer around Hydrophobic Solutes

[Image: see text] Using computer simulations, the structural properties of solvation water of three model hydrophobic molecules, methane and two fullerenes (C60 and C80), were studied. Systems were simulated at temperatures in the range of 250–298 K. By analyzing both the local ordering of the molec...

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Autores principales: Grabowska, Joanna, Kuffel, Anna, Zielkiewicz, Jan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2021
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7898264/
https://www.ncbi.nlm.nih.gov/pubmed/33539702
http://dx.doi.org/10.1021/acs.jpcb.0c09489
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author Grabowska, Joanna
Kuffel, Anna
Zielkiewicz, Jan
author_facet Grabowska, Joanna
Kuffel, Anna
Zielkiewicz, Jan
author_sort Grabowska, Joanna
collection PubMed
description [Image: see text] Using computer simulations, the structural properties of solvation water of three model hydrophobic molecules, methane and two fullerenes (C60 and C80), were studied. Systems were simulated at temperatures in the range of 250–298 K. By analyzing both the local ordering of the molecules of water in the solvation layers and the structure of hydrogen bond network, it is shown that in the solvation layer of hydrophobic molecules, ordered aggregates consisting of water molecules are formed. Even though it is difficult to define the exact structure of these aggregates, their existence alone is clearly noticeable. Moreover, these aggregates become more pronounced with the decrease of temperature. The existence of the ordered aggregates around the hydrophobic solutes complies with the concept of “icebergs” proposed by Frank and Evans.
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spelling pubmed-78982642021-02-23 Revealing the Frank–Evans “Iceberg” Structures within the Solvation Layer around Hydrophobic Solutes Grabowska, Joanna Kuffel, Anna Zielkiewicz, Jan J Phys Chem B [Image: see text] Using computer simulations, the structural properties of solvation water of three model hydrophobic molecules, methane and two fullerenes (C60 and C80), were studied. Systems were simulated at temperatures in the range of 250–298 K. By analyzing both the local ordering of the molecules of water in the solvation layers and the structure of hydrogen bond network, it is shown that in the solvation layer of hydrophobic molecules, ordered aggregates consisting of water molecules are formed. Even though it is difficult to define the exact structure of these aggregates, their existence alone is clearly noticeable. Moreover, these aggregates become more pronounced with the decrease of temperature. The existence of the ordered aggregates around the hydrophobic solutes complies with the concept of “icebergs” proposed by Frank and Evans. American Chemical Society 2021-02-04 2021-02-18 /pmc/articles/PMC7898264/ /pubmed/33539702 http://dx.doi.org/10.1021/acs.jpcb.0c09489 Text en © 2021 The Authors. Published by American Chemical Society This is an open access article published under a Creative Commons Attribution (CC-BY) License (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html) , which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
spellingShingle Grabowska, Joanna
Kuffel, Anna
Zielkiewicz, Jan
Revealing the Frank–Evans “Iceberg” Structures within the Solvation Layer around Hydrophobic Solutes
title Revealing the Frank–Evans “Iceberg” Structures within the Solvation Layer around Hydrophobic Solutes
title_full Revealing the Frank–Evans “Iceberg” Structures within the Solvation Layer around Hydrophobic Solutes
title_fullStr Revealing the Frank–Evans “Iceberg” Structures within the Solvation Layer around Hydrophobic Solutes
title_full_unstemmed Revealing the Frank–Evans “Iceberg” Structures within the Solvation Layer around Hydrophobic Solutes
title_short Revealing the Frank–Evans “Iceberg” Structures within the Solvation Layer around Hydrophobic Solutes
title_sort revealing the frank–evans “iceberg” structures within the solvation layer around hydrophobic solutes
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7898264/
https://www.ncbi.nlm.nih.gov/pubmed/33539702
http://dx.doi.org/10.1021/acs.jpcb.0c09489
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