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

通过这一合作奖项，化学系环境化学科学项目资助阿克伦大学的Mesfin Tsige教授和卡本代尔南伊利诺伊大学的Xingmao Ma教授和Saikat Talapatra教授探索使用碳基纳米材料去除水中一些最普遍的污染物的解决方案。不断升级的环境污染问题，如水被危险化学品污染，以及需要适当恢复清洁环境，是一个全球/社会关注的问题，值得立即关注。该项目致力于阐明碳纳米管与有机污染物相互作用的基本机制，这是发展基于碳纳米管的环境修复方法的重要一步。该项目为本科生和研究生提供纳米制造、表征和计算技术及其在去除水中污染方面的应用方面的培训。合作研究小组还在埃塞俄比亚亚的斯亚贝巴大学组织了一次国际讲习班，以提高全球对新出现的水污染问题的认识。具体地说，利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不同结构的碳纳米管相互作用，以确定最适合的碳纳米管材料来有效地去除水中的危险化学物质。该项目研究(I)不同分子结构和性质的有机污染物(特别是可电离化合物)的吸附性质，(Ii)共污染物的存在以及关键环境参数对有机污染物吸附行为的影响程度，以及(Iii)不同尺寸或曲率的碳纳米管的吸附动力学和表面化学。研究小组计划对一系列有机污染物在碳纳米管上的系统吸附进行研究，并进行广泛的电子结构计算和分子动力学模拟，以深入了解污染物暴露在水中的碳纳米管时在液-固界面上发生的分子间力。合作小组还计划调查离子强度和pH等环境条件如何改变分子间作用力，并影响有机污染物在碳纳米管上的吸附行为。在了解分子间作用力的基础上，应该有可能研究不同的表面功能化方法如何影响有机污染物对碳纳米管的吸附行为，从而为设计功能吸附纳米颗粒设定定义原则。

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 functional adsorbant nanoparticles.