388514 Self-Assembly and Phase Behavior in Alkane/Water/Surfactant Mixtures with Two or Three Liquid Phases

Thursday, November 20, 2014: 4:57 PM
Crystal Ballroom A/F (Hilton Atlanta)
J. Ilja Siepmann1, David B. Harwood1, Angel D. CortÚs-Morales1, Cor J. Peters2,3 and Peng Bai4, (1)Department of Chemistry and Chemical Theory Center, University of Minnesota, Minneapolis, MN, (2)Chemical Engineering and Chemistry, Eindhoven University of Technology, Eindhoven, Netherlands, (3)Dept. of Chemical Engineering, The Petroleum Institute, Abu Dhabi, United Arab Emirates, (4)Department of Chemical Engineering & Materials Science, University of Minnesota, Minneapolis, MN

Multi-component mixtures that exhibit a liquid–liquid miscibility gap are of utmost importance for the oil and gas industries because of the prevalence of hydrocarbons and water in many processes.  Here we present configurational-bias Monte Carlo simulations in the Gibbs ensemble to investigate the liquid-liquid and liquid-liquid-liquid equilibria for binary and ternary mixtures containing water/(n-decane or n-dodecane)/(2-butoxyethanol or ethanol).   Analysis of the simulation trajectories yields a wealth of information on self-assembly and other microheterogeneous features present in the different liquid phases.

Extended Abstract: File Not Uploaded
See more of this Session: Computational Studies of Self-Assembly
See more of this Group/Topical: Engineering Sciences and Fundamentals