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

通过这项合作奖，化学学部的环境化学科学项目资助了阿克伦大学的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，以探索使用碳基纳米材料去除水中一些最常见污染物的解决方案。日益严重的环境污染问题，例如危险化学品对水的污染，以及适当恢复清洁环境的需要，是一个值得立即注意的全球/社会问题。本项目旨在阐明碳纳米管（CNTs）与有机污染物相互作用的潜在机制，这是开发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水中去除污染的应用方面的培训。这个合作研究小组还正在埃塞俄比亚亚的斯亚贝巴大学组织一个国际讲习班，以便提高全球对新出现的水污染问题的认识。具体而言，利用最先进的实验工具和先进的建模来了解不同的化学污染物如何与不同的碳纳米管结构相互作用，以便确定最合适的碳纳米管基材料，以有效地从水中去除有害化学物质。该项目研究(i)具有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）具有不同尺寸或曲率和表面化学性质的碳纳米管的吸附动力学。研究小组计划对广泛的有机污染物在碳纳米管上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，以深入了解污染物在水中暴露于碳纳米管时在液固界面发生的分子间作用力。该合作团队还计划研究离子强度和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，应该可以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，为设计功能吸附剂纳米颗粒制定明确的原则。

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 of functional adsorbant nanoparticles.