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Water adsorption on hydrophilic and hydrophobic self-assembled monolayers as proxies for atmospheric surfaces. A grand canonical Monte Carlo simulation study
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SYSNO ASEP 0342943 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Water adsorption on hydrophilic and hydrophobic self-assembled monolayers as proxies for atmospheric surfaces. A grand canonical Monte Carlo simulation study Author(s) Szöri, Milan (UOCHB-X)
Jedlovszky, P. (HU)
Roeselová, Martina (UOCHB-X) RIDNumber of authors 3 Source Title Physical Chemistry Chemical Physics. - : Royal Society of Chemistry - ISSN 1463-9076
Roč. 12, č. 18 (2010), s. 4604-4616Number of pages 13 s. Language eng - English Country GB - United Kingdom Keywords wetting ; water vapor deposition ; adsorption isotherms Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) ME09064 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000277153800010 DOI 10.1039/b923382b Annotation Grand canonical Monte Carlo simulations are used to determine water adsorption on prototypical organic surfaces as a function of relative humidity at 300 K. Three model surfaces formed by well-ordered self-assembled monolayers (SAMs) of alkanethiolate chains on gold are investigated: (i) a smooth hydrophobic surface of methyl–terminated C7-CH3 SAM, (ii) a rough hydrophobic surface of randomly mixed two-component SAM, composed of equal fractions of C5-CH3 and C7-CH3 chains (C5/C7-CH3 SAM), and (iii) a smooth hydrophilic surface of carboxyl–terminated C7-COOH SAM. The all atom CHARMM22 force field is used for the SAM chains together with the SPC/E model for water. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2011
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