Počet záznamů: 1

Water adsorption on hydrophilic and hydrophobic self-assembled monolayers as proxies for atmospheric surfaces. A grand canonical Monte Carlo simulation study

  1. 1.
    0342943 - UOCHB-X 2011 RIV GB eng J - Článek v odborném periodiku
    Szöri, Milan - Jedlovszky, P. - Roeselová, Martina
    Water adsorption on hydrophilic and hydrophobic self-assembled monolayers as proxies for atmospheric surfaces. A grand canonical Monte Carlo simulation study.
    Physical Chemistry Chemical Physics. Roč. 12, č. 18 (2010), s. 4604-4616 ISSN 1463-9076
    Grant CEP: GA MŠk LC512; GA MŠk ME09064
    Grant ostatní:NSF(US) CHE0431312; NSF(US) CHE0909227
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: wetting * water vapor deposition * adsorption isotherms
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 3.454, rok: 2010

    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.
    Trvalý link: http://hdl.handle.net/11104/0185544