The phases in a non-ionic surfactant (C12E6)-water ternary system: a coarse-grained computer simulation

Denham, N. and Holmes, M. C. and Zvelindovsky, Andrei (2011) The phases in a non-ionic surfactant (C12E6)-water ternary system: a coarse-grained computer simulation. Journal of Physical Chemistry B, 115 (6). pp. 1385-1393. ISSN 1520-6106

Full content URL: http://pubs.acs.org/doi/abs/10.1021/jp108980p

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The phases in a non-ionic surfactant (C12E6)-water ternary system: a coarse-grained computer simulation

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Abstract

A dissipative particle dynamics computer simulation is used to investigate the ability of small oil molecules (hexane, dodecane, and octadecane) to control phase structures in nonionic surfactant-water systems. The model is successfully tested against the experimental results for binary and ternary systems where the third components are "swelling" and "penetrating" oils. The experimentally observed phases present in such systems were successfully modeled. In addition, the simulations show the locations of the oil molecules within the bilayer and the surfactant chain conformation. While the simulations confirm much of what is expected from experiment and theoretical models, evidence is found for the terminal methyl end of the surfactant molecules being located slightly closer to the interfacial region than other groups in the same chain. © 2011 American Chemical Society.

Keywords:Bi-layer, Coarse-grained, Control phase, Dissipative particle dynamics, Dodecane, Interfacial region, Octadecane, Oil molecules, Surfactant chain, Surfactant molecules, Theoretical models, Third component, Water system, Water ternary systems, Computational methods, Computer control systems, Hexane, Molecules, Nonionic surfactants, Ternary systems, Computer simulation, alkane, n-dodecane, surfactant, water, article, chemistry, computer simulation, theoretical model, Alkanes, Hexanes, Models, Theoretical, Surface-Active Agents, Water
Subjects:F Physical Sciences > F170 Physical Chemistry
Divisions:College of Science > School of Mathematics and Physics
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ID Code:14915
Deposited On:16 Sep 2014 10:34

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