Collaborative Research: Organic Cation Interactions with Soil Aluminosilicates: Structure-Sorption Relationships

该项目由美国国家科学基金会化学部的环境化学科学项目资助，旨在解决有机阳离子与铝硅酸盐矿物相互作用的更可靠预测的需求。来自康涅狄格大学的Allison MacKay和jos<s:1> Gascon教授以及来自鲍登学院的Dharni Vasudevan教授将与高中学生和教师密切合作，将前沿化学概念引入公共教育。他们的研究活动为促进提高K-12化学素养提供了两个令人兴奋和耦合的途径：环境问题，这是热门话题，以及渗透到我们日常生活中的基于计算机的工具。pi将指导博士后、研究生和本科生的研究人员进行实验设计、手稿准备和在国家专业学会的演讲。ppi将继续保持其一贯的记录，吸引来自科学和工程领域代表性不足的群体的学生研究人员。在工程（MacKay）、化学（Vasudevan）、分子建模（Gascon）和地球化学（Collaborator Bourg）方面的综合团队专业知识将使研究团队成员能够为他们的个人研究项目开发更广阔的视角。合作者将采用计算生物化学工具来预测带电有机化合物的吸附，这是农药和药物在环境释放到土壤后的流动性、反应性和生物利用度的重要决定因素。计算工具在环境化学中的应用将促进我们对结构吸收效应的理解，这些效应很难仅从实验观察中提取出来。该项目研究了线性相互作用能（LIE）近似的应用，这是一种具有显著计算成本降低的分子动力学方法，用于确定范德华能和静电能对代表性土壤铝硅酸盐蒙脱土上测试吸附酸盐的总体吸附自由能的贡献。这项研究的结果将包括对铝硅酸盐矿物中阳离子胺类环境污染物吸附的机制见解。这将促进吸附模型的发展，允许评估环境化学应用的LIE近似方法，并为来自初级本科和研究机构的学生组成的研究团队提供综合培训。

This project, funded by the Environmental Chemical Sciences Program in the Division of Chemistry at the National Science Foundation, addresses the need for more robust predictors of organic cation interactions with aluminosilicate minerals. Professors Allison MacKay and José Gascon (University of Connecticut) and Dharni Vasudevan (Bowdoin College) in their collaboration will work closely with high school students and teachers to introduce cutting-edge chemistry concepts into public education. Their research activities provide two exciting and coupled avenues to facilitate increased K-12 chemistry literacy: Environmental issues, which are hot topics, and computer-based tools, which permeate our daily lives. The PIs will mentor post-doctoral, graduate and undergraduate researchers through the processes of experimental design, manuscript preparation, and presentations at national professional societies. The PIs will continue their committed record of engaging student researchers from groups underrepresented in the sciences and engineering. The integrated team expertise in engineering (MacKay), chemistry (Vasudevan), molecular modeling (Gascon) and geochemistry (Collaborator Bourg) will enable research team members to develop broader perspectives of their individual research projects.The collaborators will adapt computational biochemistry tools to the prediction of charged organic compound sorption, an important determinant of mobility, reactivity, and bioavailability of pesticides and pharmaceuticals following environmental release to soils. The application of computational tools to environmental chemistry will advance our understanding of structure-sorption effects that are difficult to extract solely from experimental observations. This project examines application of the Linear Interaction Energy (LIE) approximation, a molecular dynamics approach with significant computational cost reductions, to identify contributions of van der Waals and electrostatic energies to overall sorption free energies for test sorbates on the representative soil aluminosilicate, montmorillonite. Results from this research will include mechanistic insights into sorption of environmental contaminants categorized as cationic amines to aluminosilicate minerals. This will advance the development of sorption models, allow the evaluation of LIE approximation methods for environmental chemistry applications, and provide integrated training for a research team of students from Primarily Undergraduate and Research 1 institutions.