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

项目编号：CTS-9410251 P.I: Sevick Institution: Colorado作者提出模拟表面活性剂分子在粘土薄片上的吸附。蒙特卡罗模拟将用于描述表面活性剂微相吸附于分离的粘土薄片以及夹在薄片之间的表面活性剂的平衡结构。实验将试图识别由模拟产生的结构的指纹，并希望能更好地描述表面活性剂的微相结构。评审小组一致对这个研究项目充满热情。这将是一个为PI“扬名立万”的机会。然而，该小组也一贯表示，这个问题很复杂，需要在更“简单”的基础上加以解决。首先，应该使用一个特性良好的固体表面来模拟（MC）半细胞/ ad胶束。其次，MD（或MC）数据与实验的比较不会直截了当，特别是在表面非均质性方面。应该更多地考虑将宏观实验测量与微观MD（或MC）数据联系起来。最后，查看有关胶束（在水中）模拟的文献，并将这些知识纳入您的模拟策略中。

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.