Research Initiation Award: Development of a Civilized Model of Electrolyte Solutions

小组讨论摘要建议编号：CTS-9410211 P.I.：W.Chapman研究所：莱斯大学这里解决的问题是开发新的、更成功的电解液统计力学模型。现有的模型(超越德拜-哈克尔)分为两类：a)“原始模型”(PM)，其中溶剂被视为一个连续体；b)“文明模型”(CM)，其中考虑了溶剂的分子性质。PI的计划包括改进现有的CM模型和成功的原始模型(如“粘性电解质模型”)，并通过分子模拟对它们进行测试。此外，他计划在他的建模水平上发展适当的积分方程式理论。根据PI，这些改进的模型可以灵活地描述复杂的电解质体系(例如，非球形离子和聚电解质)。-PI在他的领域非常有见识和精通，他过去的工作受到高度重视。--拟议工作的计划本应更详细，特别是在最有希望的聚电解质方向。-PI所在的小组竞争非常激烈，因此他必须出类拔萃，才能在同龄人中脱颖而出。

SUMMARY OF PANEL DISCUSSION Proposal Number: CTS-9410211 P.I.: W. Chapman Institution: Rice University The problem addressed here is the development of new, more successful statistical mechanical models for electrolyte solutions. Existing models (beyond Debye-Huckel) belong to two categories: a) "primitive models" (PM) where the solvent is treated as a continuum and b) "civilized models" (CM) where the molecular nature of the solvent is taken into account. The PI's plan consists of improving existing CM models and successful primitive models (like the "Sticky Electrolyte Model") and testing them by molecular simulations. Furthermore, he plans to develop appropriate integral equation theories at his level of modeling. According to the PI, these improved models have the flexibility to describe complicated electrolyte systems (e.g., non-spherical ions and polyelectrolytes). -The PI is very knowledgeable and well-versed in his area, and his past work is highly regarded. -The plan of the proposed work should have been more detailed, especially in the direction of polyelectrolytes which is the most promising. -The PI is in a very competitive group and therefore he must excel in order to distinguish himself among his peers.