Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics

The saponin escin, extracted from horse chestnut seeds, forms adsorption layers with high viscoelasticity and low gas permeability. Upon deformation, escin adsorption layers often feature surface wrinkles with characteristic wavelength. In previous studies, we investigated the origin of this behavio...

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Autores principales:	Sonya Tsibranska, Anela Ivanova, Slavka Tcholakova, Nikolai Denkov
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	escin aescin viscoelastic surface layers surface undulation molecular dynamics Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/bfe1f35df684487c8803ab796ea6cc5f
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spelling	oai:doaj.org-article:bfe1f35df684487c8803ab796ea6cc5f2021-11-25T18:27:51ZStructure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics10.3390/molecules262268561420-3049https://doaj.org/article/bfe1f35df684487c8803ab796ea6cc5f2021-11-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/22/6856https://doaj.org/toc/1420-3049The saponin escin, extracted from horse chestnut seeds, forms adsorption layers with high viscoelasticity and low gas permeability. Upon deformation, escin adsorption layers often feature surface wrinkles with characteristic wavelength. In previous studies, we investigated the origin of this behavior and found that the substantial surface elasticity of escin layers may be related to a specific combination of short-, medium-, and long-range attractive forces, leading to tight molecular packing in the layers. In the current study, we performed atomistic molecular dynamics simulations of 441 escin molecules in a dense adsorption layer with an area per molecule of 0.49 nm<sup>2</sup>. We found that the surfactant molecules are less submerged in water and adopt a more upright position when compared to the characteristics determined in our previous simulations with much smaller molecular models. The number of neighbouring molecules and their local orientation, however, remain similar in the different-size models. To maintain their preferred mutual orientation, the escin molecules segregate into well-ordered domains and spontaneously form wrinkled layers. The same specific interactions (H-bonds, dipole–dipole attraction, and intermediate strong attraction) define the complex internal structure and the undulations of the layers. The analysis of the layer properties reveals a characteristic wrinkle wavelength related to the surface lateral dimensions, in qualitative agreement with the phenomenological description of thin elastic sheets.Sonya TsibranskaAnela IvanovaSlavka TcholakovaNikolai DenkovMDPI AGarticleescinaescinviscoelastic surface layerssurface undulationmolecular dynamicsOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6856, p 6856 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	escin aescin viscoelastic surface layers surface undulation molecular dynamics Organic chemistry QD241-441
spellingShingle	escin aescin viscoelastic surface layers surface undulation molecular dynamics Organic chemistry QD241-441 Sonya Tsibranska Anela Ivanova Slavka Tcholakova Nikolai Denkov Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics
description	The saponin escin, extracted from horse chestnut seeds, forms adsorption layers with high viscoelasticity and low gas permeability. Upon deformation, escin adsorption layers often feature surface wrinkles with characteristic wavelength. In previous studies, we investigated the origin of this behavior and found that the substantial surface elasticity of escin layers may be related to a specific combination of short-, medium-, and long-range attractive forces, leading to tight molecular packing in the layers. In the current study, we performed atomistic molecular dynamics simulations of 441 escin molecules in a dense adsorption layer with an area per molecule of 0.49 nm<sup>2</sup>. We found that the surfactant molecules are less submerged in water and adopt a more upright position when compared to the characteristics determined in our previous simulations with much smaller molecular models. The number of neighbouring molecules and their local orientation, however, remain similar in the different-size models. To maintain their preferred mutual orientation, the escin molecules segregate into well-ordered domains and spontaneously form wrinkled layers. The same specific interactions (H-bonds, dipole–dipole attraction, and intermediate strong attraction) define the complex internal structure and the undulations of the layers. The analysis of the layer properties reveals a characteristic wrinkle wavelength related to the surface lateral dimensions, in qualitative agreement with the phenomenological description of thin elastic sheets.
format	article
author	Sonya Tsibranska Anela Ivanova Slavka Tcholakova Nikolai Denkov
author_facet	Sonya Tsibranska Anela Ivanova Slavka Tcholakova Nikolai Denkov
author_sort	Sonya Tsibranska
title	Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics
title_short	Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics
title_full	Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics
title_fullStr	Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics
title_full_unstemmed	Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics
title_sort	structure and undulations of escin adsorption layer at water surface studied by molecular dynamics
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/bfe1f35df684487c8803ab796ea6cc5f
work_keys_str_mv	AT sonyatsibranska structureandundulationsofescinadsorptionlayeratwatersurfacestudiedbymoleculardynamics AT anelaivanova structureandundulationsofescinadsorptionlayeratwatersurfacestudiedbymoleculardynamics AT slavkatcholakova structureandundulationsofescinadsorptionlayeratwatersurfacestudiedbymoleculardynamics AT nikolaidenkov structureandundulationsofescinadsorptionlayeratwatersurfacestudiedbymoleculardynamics
_version_	1718411155407372288

Structure and Undulations of Escin Adsorption Layer at Water Surface Studied by Molecular Dynamics

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