Knowledge of the interfaces of water/oil mixtures and the uptake of solutes into mesophases are critical to the petrochemical and pharmaceutical industries in addition to studies of detergency and hydrophobic effects. By utilizing configurational-bias Monte Carlo simulations in the osmotic Gibbs ensemble with the Shinoda-Devane-Klein force field, we study unary and binary loading of n-nonane and 1-hexanol into a bilayer of triethylene glycol mono-n-decyl ether surfactants. We analyze the effects of n-nonane and 1-hexanol on the surfactant bilayer structure as we also observe the effect each solute has on the loading of the other. Additionally, we probe the liquid/vapor interface of water/n-hexane mixtures using configurational-bias Monte Carlo simulations in the Gibbs Ensemble. Two thermodynamically connected simulation boxes are setup; one contains a liquid film with constant area and applied normal pressure and the other represents the isotropic vapor phase. We study the effect of n-hexane vapor on the surface tension of water at several partial pressures and analyze the simulation trajectories to gain insight on the molecular-level structure of the interface.

Probing mesophases and interfaces using Monte Carlo simulations

256th National Meeting (2018)

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