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

0342943 - ÚOCHB 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. E-ISSN 1463-9084
Grant CEP: GA MŠMT LC512; GA MŠMT 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