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Medientyp:
E-Artikel
Titel:
Density functional theory for inhomogeneous associating chain fluids
Beteiligte:
Bryk, P.;
Sokołowski, S.;
Pizio, O.
Erschienen:
AIP Publishing, 2006
Erschienen in:
The Journal of Chemical Physics, 125 (2006) 2
Sprache:
Englisch
DOI:
10.1063/1.2212944
ISSN:
0021-9606;
1089-7690
Entstehung:
Anmerkungen:
Beschreibung:
We propose a nonlocal density functional theory for associating chain molecules. The chains are modeled as tangent spheres, which interact via Lennard-Jones (12,6) attractive interactions. A selected segment contains additional, short-ranged, highly directional interaction sites. The theory incorporates an accurate treatment of the chain molecules via the intramolecular potential formalism and should accurately describe systems with strongly varying external fields, e.g., attractive walls. Within our approach we investigate the structure of the liquid-vapor interface and capillary condensation of a simple model of associating chains with only one associating site placed on the first segment. In general, the properties of inhomogeneous associating chains depend on the association energy. Similar to the bulk systems we find the behavior of associating chains of a given length to be in between that for the nonassociating chains of the same length and that for the nonassociating chains twice as large.