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Microscopic wetting of mixed self-assembled monolayers: A molecular dynamics study
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SYSNO ASEP 0324676 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Microscopic wetting of mixed self-assembled monolayers: A molecular dynamics study Title Mikroskopické smáčení smíšených samouspořádaných monovrstev: Studium pomocí molekulové dynamiky Author(s) Szöri, Milan (UOCHB-X)
Tobias, D. J. (US)
Roeselová, Martina (UOCHB-X) RIDNumber of authors 3 Source Title Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 113, č. 13 (2009), s. 4161-4169Number of pages 9 s. Language eng - English Country US - United States Keywords model organic aerosol surfaces ; hydrophobic ; hydrophilic Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA203/06/1488 GA ČR - Czech Science Foundation (CSF) LC512 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000264591800021 DOI 10.1021/jp8074139 Annotation Molecular dynamics simulations are used to study the evolution of the organization of water molecules on the flat surface of well-ordered self-assembled monolayers (SAMs) of eight-carbon alkanethiolate chains bound to a gold substrate, as the character of the surface is finely tuned from completely hydrophobic to completely hydrophilic, and as the level of hydration is increased from submonolayer to the equivalent of about two monolayers of water. We report on the evolution of the structure of the surfaces of the SAMs, both in the absence and presence of water, and the organization of water molecules and the extent of wetting of the surfaces, as the fraction of hydrophilic groups is increased. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2009
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