Collaborative Research: Fluorinated Surfactants: Molecular Organization and Binding in Solution and on Surfaces

表面活性剂是含有水不溶性（或油溶性）组分和水溶性组分的分子。 由于这种性质，表面活性剂用于广泛的应用，如洗涤剂，乳化剂，发泡剂和分散剂。 氟化表面活性剂由于其高的化学和热稳定性以及其使表面呈现特氟隆样并且与水和烃不混溶的独特能力而发现各种各样的工业和消费者应用。 由于它们的稳定性，氟化表面活性剂也可以在环境中极耐降解，生物累积，并造成不利的健康影响。 全氟辛酸（PFOA）和全氟辛烷磺酸（PFOS）这两种含氟表面活性剂由于其毒性和在环境中的持久性，已在美国逐步淘汰。 几种新的含氟表面活性剂正在被引入，但在公开文献中关于它们的性质的信息很少。 该合作研究项目结合了实验和计算方法，研究含氟表面活性剂在水溶液中的分子组织。 这些研究将侧重于量化这些新兴的表面活性剂如何与其他分子或表面结合，以及如何利用对这种相互作用的基本理解来从水生环境和生物群中去除氟化表面活性剂。本研究计划有三个目的：（1）通过协调实验表征和分子模拟工作，了解定义明确的含氟表面活性剂在水溶液中的纳米级组织。 重点是提高计算能力，以预测和匹配实验结果;（2）建立和量化负责氟化表面活性剂分子组织和与水溶液中和液/固界面处存在的其他化合物（聚合物，脂质，环糊精）相互作用的关键驱动力。 重点是新出现的氟化表面活性剂和与环境和健康问题有关的相互作用;（3）设计和开发用于捕获氟化表面活性剂并将其从水介质中去除的物理过程的材料。预测含氟表面活性剂的分子结构和相互作用，以及相应的结构性质关系的能力，可以使分离含氟表面活性剂的新材料和方法的合理设计成为可能。 这项研究的结果应该允许在硅片上评估新的化学设计，以替代配方和产品中的氟化分子。该研究项目作为研究生进行尖端研究的训练基地。 研究人员还将让本科生参与研究，并将该项目与外展和课程开发活动相结合。该奖项反映了NSF的法定使命，并被认为值得通过使用基金会的智力价值和更广泛的影响审查标准进行评估来支持。

Surfactants are molecules that contain both a water-insoluble (or oil-soluble) component and a water-soluble component. Because of this property, surfactants are used in a wide range of applications such as detergents, emulsifiers, foaming agents, and dispersants. Fluorinated surfactants find a wide variety of industrial and consumer applications because of their high chemical and thermal stability and their unique abilities to render surfaces Teflon-like and to be immiscible with both water and hydrocarbons. Due to their stability, fluorinated surfactants also can be extremely resistant to degradation in the environment, bioaccumulate, and cause adverse health effects. Two fluorinated surfactants, perfluorooctanoic acid (PFOA) and perfluorooctane sulfonate (PFOS), have been phased out in the U.S. due to their toxicity and persistence in the environment. Several new fluorinated surfactants are being introduced for which very little information is available in the open literature about their properties. This collaborative research project combines experimental and computational methods to study the molecular organization of fluorinated surfactants in aqueous solutions. The studies will focus on quantifying how such emerging surfactants bind to other molecules or surfaces and how a fundamental understanding of such interactions can be utilized for the removal of fluorinated surfactants from the aquatic environment and biota. This research project has three objectives: (1) To understand nanoscale organization of well-defined fluorinated surfactants in aqueous solutions by using coordinated experimental characterization and molecular modeling efforts. The focus is on advancing computational capabilities to predict and match experimental results; (2) To establish and quantify key driving forces responsible for fluorinated surfactant molecular organization and interactions with other compounds (polymers, lipids, cyclodextrins) present in aqueous solutions and at liquid/solid interfaces. The focus is on emerging fluorinated surfactants and on interactions that are relevant to environmental and health concerns; and (3) To design and develop materials used in physical processes for the capture of fluorinated surfactants and their removal from aqueous media. The ability to predict molecular organization and interactions of fluorinated surfactants, and corresponding structure property relationships, can enable the rational design of new materials and methods for separating fluorinated surfactants. The results of this research should permit the in-silico evaluation of new chemical designs for potential replacements of fluorinated molecules in formulations and products. The research project serves as a training ground for graduate students to perform cutting edge research. The researchers also will engage undergraduate students in research and integrate the project with outreach and curriculum development activities.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.