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Interplay between surfactant self-assembly and adsorption at hydrophobic surfaces: insights from dissipative particle dynamics.
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SYSNO ASEP 0545827 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Interplay between surfactant self-assembly and adsorption at hydrophobic surfaces: insights from dissipative particle dynamics. Author(s) Šindelka, Karel (UCHP-M) RID, ORCID, SAI
Lísal, Martin (UCHP-M) RID, ORCID, SAIArticle number e1857863 Source Title Molecular Physics. - : Taylor & Francis - ISSN 0026-8976
Roč. 119, č. 15-16 (2021)Number of pages 14 s. Language eng - English Country GB - United Kingdom Keywords critical micelle concentration ; generic mesoscopic force field ; hemispheres Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry Method of publishing Limited access Institutional support UCHP-M - RVO:67985858 UT WOS 000597704100001 EID SCOPUS 85106819942 DOI 10.1080/00268976.2020.1857863 Annotation We study the self-organisation of aqueous surfactants in bulk phase, and the adsorption and selforganisation of the aqueous surfactants at a planar hydrophobic surface by dissipative particle dynamics. Nonionic surfactants, n-alkyl poly(ethylene oxide) CnEm, and water are coarse-grained into mesoscopic beads comprising 1–3 heavy atoms and two water molecules, respectively. The size of the mesoscopic beads is related to the molar volume of the underlying molecular fragments while the bead–bead interaction parameters are calibrated against the water-octanol partition coefficients.
Wefocus on theC6E3, C6E4, C8E3, andC8E4 surfactants in water that form spherical micelles in the bulk. The bulk micellization is primarily affected by the alkyl tail length which is demonstrated by an order of magnitude decrease in the critical micelle concentration when going from the aqueous C6Em to aqueous C8Em solutions. Surfactants strongly adsorb on the hydrophobic surface, adopting lying-down configurations and forming hemispheres which are in equilibrium with the spherical micelles in the bulk. In contrast to the bulk phase, the surfactant adsorption behaviour is influenced by both the alkyl tail and head chain lengths.Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2022 Electronic address http://hdl.handle.net/11104/0322472
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