(705g) Are Striped Phases on Mixed-Ligand Coated Nanoparticles Thermodynamically Stable?
AIChE Annual Meeting
Thursday, November 20, 2014 - 2:15pm to 2:30pm
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.