Properties of patchy colloidal particles close to a surface: a Monte Carlo and density functional study
Data(s) |
10/09/2015
10/09/2015
28/08/2012
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Resumo |
We investigate the behavior of a patchy particle model close to a hard-wall via Monte Carlo simulation and density functional theory (DFT). Two DFT approaches, based on the homogeneous and inhomogeneous versions of Wertheim's first order perturbation theory for the association free energy are used. We evaluate, by simulation and theory, the equilibrium bulk phase diagram of the fluid and analyze the surface properties for two isochores, one of which is close to the liquid side of the gas-liquid coexistence curve. We find that the density profile near the wall crosses over from a typical high-temperature adsorption profile to a low-temperature desorption one, for the isochore close to coexistence. We relate this behavior to the properties of the bulk network liquid and find that the theoretical descriptions are reasonably accurate in this regime. At very low temperatures, however, an almost fully bonded network is formed, and the simulations reveal a second adsorption regime which is not captured by DFT. We trace this failure to the neglect of orientational correlations of the particles, which are found to exhibit surface induced orientational order in this regime. |
Identificador |
GNAN, N.; [et al] – Properties of patchy colloidal particles close to a surface: a Monte Carlo and density functional study. Journal of Chemical Physics. ISSN: 0021-9606. Vol. 137, nr. 8 (2012) 0021-9606 http://hdl.handle.net/10400.21/5157 10.1063/1.4746428 |
Idioma(s) |
eng |
Publicador |
Amer Inst Physics |
Relação |
Spanish Ministry of Education - EX2009-0121 Comunidad de Madrid, Spain - MODELICO-CM/S2009ESP-1691 Foundation of the Faculty of Sciences of the University of Lisbon FCT - PEst-OE/FIS/UI0618/2011 FCT - PTDC/FIS/098254/2008 FP7 IRSES Marie-Curie - PIRSES-GA-2010-269181 ERC-226207-PATCHYCOLLOIDS 084704 |
Direitos |
closedAccess |
Palavras-Chave | #Directional Attractive Forces #Hard-Sphere Fluid #Associating Fluids #Critical-Behavior #Simulation #Coexistence #Model #Crystals #Liquids #Mixture |
Tipo |
article |