Collaborative Research: Theoretical and Experimental Investigations of Inter-Molecular forces Between Environmental Pollutants and Carbon nanotubes

合作研究：环境污染物与碳纳米管分子间作用力的理论与实验研究

• 批准号: 1506275
• 负责人: Mesfin Tsige
• 金额: $ 16.55万
• 依托单位: University of Akron
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2015
• 资助国家: 美国
• 起止时间: 2015-09-15 至 2019-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1506275&HistoricalAwards=false
• 关键词: Collaborative; Research; Theoretical; Experimental; Investigations

With this collaborative award, the Environmental Chemical Sciences Program of the Division of Chemistry is funding Professor Mesfin Tsige of the University of Akron and Professors Xingmao Ma and Saikat Talapatra of Southern Illinois University at Carbondale to explore solutions for removing some of the most prevalent contaminants from water using carbon-based nanomaterials. Escalating environmental pollution problems, such as contamination of water with hazardous chemicals, and the need for proper restoration of clean environment, is a global/societal concern that warrants immediate attention. This project endeavors to help elucidate the underlying mechanisms for the interactions between carbon nanotubes (CNTs) and organic contaminants, which is a major step forward in developing CNT-based environmental remediation method. The project provides training to undergraduate and graduate students in nanofabrication, characterization and computational techniques and their applications for contamination removal from water. The collaborative research team is also organizing an international workshop at Addis Ababa University, Ethiopia, in order to raise the global awareness of emerging water contamination issues. Specifically, state of the art experimental tools as well as advanced modeling are utilized to understand how different chemical contaminants interact with different architectures of CNTs, in order to identify the most suitable carbon nanotube based materials to remove hazardous chemicals from water efficiently. The project studies (i) the nature of the adsorption for organic contaminants (in particular, the ionizable compounds) with varying molecular structures and properties, (ii) the extent to which the presence of co-contaminants as well as key environmental parameters affect the adsorption behavior of organic contaminants, and (iii) the adsorption kinetics for CNTs with different sizes or curvature and surface chemistry. The research team plans to perform systematic adsorption studies of a wide array of organic contaminants on CNTs and conduct extensive electronic structure calculations and molecular dynamics simulations to gain insights on the intermolecular forces taking place at the liquid-solid interface when contaminants are exposed to CNTs in water. The collabortive team also plans to investigate how environmental conditions such as ionic strength and pH shift the intermolecular forces and affect the adsorption behavior of organic contaminants onto CNTs. Built on the understanding of the intermolecular forces, it should be possible to examine how different surface functionalization approaches affect the adsorption behavior of organic contaminants to CNTs, setting out defining principles for the design of of functional adsorbant nanoparticles.

通过这一合作奖，化学系的环境化学科学计划是Akron大学的Mesfin Tsige教授，以及Carbondale南伊利诺伊州伊利诺伊州南部伊利诺伊州大学的Xingmao Ma和Saikat Talapatra教授，以探索解决方案，以删除使用碳基于碳质形成的水的一些最普遍的污染物。 不断提高环境污染问题，例如用危险化学物质污染水，以及需要正确恢复清洁环境的需求，这是一个全球/社会问题，值得立即关注。 这项项目努力帮助阐明碳纳米管（CNT）和有机污染物之间相互作用的基本机制，这是开发基于CNT的环境修复方法的重要一步。 该项目为纳米制作，表征和计算技术的本科生和研究生提供培训，及其在水中清除污染的应用。 该协作研究团队还在埃塞俄比亚的亚的斯亚贝巴大学组织国际研讨会，以提高全球对新兴水污染问题的认识。 具体而言，使用最先进的实验工具以及先进的建模来了解不同的化学污染物如何与CNT的不同结构相互作用，以识别最合适的碳纳米管材料以有效地从水中清除有害的化学物质。 The project studies (i) the nature of the adsorption for organic contaminants (in particular, the ionizable compounds) with varying molecular structures and properties, (ii) the extent to which the presence of co-contaminants as well as key environmental parameters affect the adsorption behavior of organic contaminants, and (iii) the adsorption kinetics for CNTs with different sizes or curvature and surface chemistry. 研究小组计划对CNT上的各种有机污染物进行系统的吸附研究，并进行广泛的电子结构计算和分子动力学模拟，以了解对污染物在水中污染物时在液体固体界面处发生的分子间力的见解。协作团队还计划调查诸如离子强度和pH等环境状况如何改变分子间力并影响有机污染物对CNT的吸附行为。基于对分子间力的理解，应该可以检查不同的表面功能化方法如何影响有机污染物对CNT的吸附行为，从而为功能性吸附纳米颗粒设计设计定义原理。