388181 Are Striped Phases on Mixed-Ligand Coated Nanoparticles Thermodynamically Stable?

Thursday, November 20, 2014: 2:15 PM
Crystal Ballroom A/F (Hilton Atlanta)
J. Ilja Siepmann1, Evgenii Fetisov2 and Thilanga Liyana Arachchi2, (1)Depts. of Chemistry and of Chemical Engineering & Materials Science and Chemical Theory Center, University of Minnesota, Minneapolis, MN, (2)Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN

Configurational-bias Monte Carlo simulations are carried out to investigate the phase behavior of mixed self-assembled alkyl thiol monolayers on the surface of gold nanoparticles.  The simulations probe the effects of alkyl thiol chain length difference, nanoparticle curvature, and exchange of thiols between nanoparticles.  Identity exchange moves [Siepmann and McDonald, Mol. Phys. 75, 255 (1992)] are used to enhance the sampling of the spatial distribution of the alkyl thiols of different length.  Two different models are used to represent the ligand-ligand interactions: the TraPPE-UA force field and a coarse-grain model with purely repulsive interactions.

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See more of this Session: Thermodynamics at the Nanoscale II
See more of this Group/Topical: Engineering Sciences and Fundamentals