493394 Monte Carlo Simulations Probing Interfacial Adsorption and Uptake in Surfactant Bilayers

J. Ilja Siepmann1, Mona Minkara1, Jingyi Chen1 and Cor J. Peters2, (1)Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN, (2)Department of Chemical Engineering, Petroleum Institute, Abu Dhabi, United Arab Emirates

Configurational-bias Monte Carlo simulations in variants of the Gibbs ensemble are used to investigate (a) the adsorption of gas molecules at the gas-liquid surface of aqueous solutions, (b) the spatial and orientational distributions near the liquid-liquid interface of water/oil mixtures, and (c) the uptake of additives in surfactant bilayers. The talk will emphasize the computational methodologies employed for the study of these complex interfacial systems.

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See more of this Session: Thermophysical Properties and Phase Behavior III: Complex Molecules and Mixtures
See more of this Group/Topical: Engineering Sciences and Fundamentals