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

模型粘土悬浮液吸附阳离子表面活性剂的分子模拟和吸附等温线

• 批准号: 9410251
• 负责人: Edith Sevick
• 金额: $ 7.4万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1994
• 资助国家: 美国
• 起止时间: 1994-08-15 至 1996-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9410251&HistoricalAwards=false
• 关键词: Molecular; Simulation; Sorption; Isotherms; Cationic

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.

摘要 提案编号：CTS-9410251 负责人：Sevick 机构：科罗拉多州 作者提议模拟表面活性剂分子在粘土片晶上的吸附。 蒙特卡罗模拟将用于描述吸附到分离的粘土片晶上的表面活性剂微相以及夹在片晶之间的表面活性剂的平衡结构。 实验将尝试识别模拟生成的结构指纹，并有望更好地描述表面活性剂微相结构。 评审小组一致对该研究项目充满热情。 这将是 PI“出名”的机会。 然而，专家组也一致表示，问题很复杂，需要在更“简单”的基础上进行解决。 首先，应使用良好表征的固体表面来模拟 (MC) 半胶束/胶束。 其次，MD（或MC）数据与实验的比较并不直接，特别是在表面异质性方面。 应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 H2O 中）模拟的文献，并将这些知识纳入您的模拟策略中。