Collaborative Research: Organic Cation Interactions with Soil Aluminosilicates: Structure-Sorption Relationships
合作研究:有机阳离子与土壤铝硅酸盐的相互作用:结构-吸附关系
基本信息
- 批准号:1404998
- 负责人:
- 金额:$ 41万
- 依托单位:
- 依托单位国家:美国
- 项目类别:Standard Grant
- 财政年份:2014
- 资助国家:美国
- 起止时间:2014-11-15 至 2018-10-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
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.
该项目由国家科学基金会化学部环境化学科学计划资助,解决了对有机阳离子与铝硅酸盐矿物相互作用的更强大预测的需求。 Allison MacKay和José Gascon教授(康涅狄格大学)和Dharni Vasudevan教授(鲍登学院)将与高中学生和教师密切合作,将尖端的化学概念引入公共教育。他们的研究活动提供了两个令人兴奋的和耦合的途径,以促进增加K-12化学素养:环境问题,这是热门话题,和基于计算机的工具,渗透到我们的日常生活。PI将指导博士后,研究生和本科生研究人员通过实验设计,手稿准备和在国家专业协会的演讲过程。PI将继续致力于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(麦凯),化学,(Vasudevan)、分子建模(Gascon)和地球化学(合作者Bennett)将使研究小组成员能够对他们的个人研究项目发展更广阔的视角。合作者将调整计算生物化学工具来预测带电有机化合物的吸附,这是流动性,反应性,农药和药物在环境中释放到土壤中后的生物利用度。 计算工具在环境化学中的应用将促进我们对结构吸附效应的理解,而这些效应很难仅仅从实验观察中提取。本项目研究应用线性相互作用能(LIE)近似,一个分子动力学的方法与显着的计算成本降低,以确定贡献的货车德瓦尔斯和静电能的整体吸附自由能的测试sorbates上的代表性土壤铝硅酸盐,蒙脱石。从这项研究的结果将包括机制的见解,环境污染物的吸附分类为阳离子胺铝硅酸盐矿物。这将推进吸附模型的发展,允许环境化学应用的LIE近似方法的评估,并为来自Primandate本科和研究1机构的学生研究团队提供综合培训。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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Jose Gascon其他文献
Jose Gascon的其他文献
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{{ truncateString('Jose Gascon', 18)}}的其他基金
Collaborative Research: Combining Theory and Experiment to Understand the First Photophysical Events in the Photoactivation of the Orange Carotenoid Protein
合作研究:理论与实验相结合,了解橙色类胡萝卜素蛋白光活化中的首次光物理事件
- 批准号:
2203567 - 财政年份:2022
- 资助金额:
$ 41万 - 项目类别:
Standard Grant
Collaborative Research: Combining Theory and Experiment to Understand Carotenoid Photophysics in Photosynthetic Light-Harvesting
合作研究:结合理论和实验来了解光合光捕获中的类胡萝卜素光物理学
- 批准号:
1904700 - 财政年份:2019
- 资助金额:
$ 41万 - 项目类别:
Standard Grant
REU Site: Chemistry at the University of Connecticut
REU 网站:康涅狄格大学化学
- 批准号:
1757634 - 财政年份:2018
- 资助金额:
$ 41万 - 项目类别:
Standard Grant
CAREER: Scalable Moving-Domain QM/MM Methods for the Computation of Protein Electrostatics
职业:用于计算蛋白质静电的可扩展移动域 QM/MM 方法
- 批准号:
0847340 - 财政年份:2009
- 资助金额:
$ 41万 - 项目类别:
Standard Grant
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Cell Research
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- 批准号:10774081
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