Molecular Simulation and Sorption Isotherms of Cationic Surfactants Adsorbed onto a Model Clay Suspension

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SUMMARY Proposal Number: CTS-9410251 P.I.: Sevick Institution: Colorado The author proposes to simulate the adsorption of surfactant molecules onto clay platelets. Monte Carlo simulations will be utilized to provide a description of the equilibrium structure of surfactant microphases adsorbed to isolated clay platelets as well as surfactants which are sandwiched between platelets. Experiments will attempt to identify fingerprints of the structures generated by simulation and hopefully lead to a better description of the surfactant microphase structure. The review panel was unanimously enthusiastic about the research project. This would be an opportunity to "make a name" for the PI. However, the panel also consistently indicated that the problem is complex and needs to be attacked on a more "simple " basis. First, a well-characterized solid surface should be used to simulate (MC) hemimcelles/admicelles. Second, the comparison of MD (or MC) data to experiments will not be straight forward especially with respect to surface heterogeneities. More thought should be directed towards relating macroscopic experimental measurements to microscopic MD (or MC) data. Finally, check literature on micelle (in H2O) simulations and incorporate that knowledge into your simulation strategies.