CAREER:Computer-Aided Molecular Design of Environmentally Benign Ionic Liquids

研究目标、目的和方法：PIs的职业研究目标是提高对离子液体分子结构特性的理解，促进新功能离子液体的发现。为了进一步实现这一目标，研究目标是测试以下假设：1)有可能在群贡献理论的框架内解释离子液体所特有的远距离静电相互作用；2)有可能定制具有独特任务特性的新型离子液体分子结构。验证这些假设的研究方法是：1)结合群概念解和Debye-Huckel理论，以捕获远程离子-基团和离子-离子相互作用的方式来表示离子液体结构；2)开发和扩展基于基团贡献的结构-性质模型和参数，包括UNIFAC基团相互作用参数，旨在将离子液体的性质与其阳离子和阴离子结构联系起来；3)将群体贡献模型与全局优化方法相结合，对具有目标性能的离子液体结构进行逆向工程，用于二氧化碳捕获和化学分离等应用。其学术价值在于将基团概念的解推广到离子。液体系统的远距离静电相互作用。本项目另一个重要的智力优点是将结构-性能模型与全局优化技术相结合，开发计算机辅助离子液体设计（CAMD-IL）方法。这开启了在很短的时间内筛选数百万种离子液体结构的潜力。这些方法将使人们能够通过计算探索离子液体结构的新变化，以优化其特定应用的性能。这一探索可能会导致发现具有独特功能特性的定制离子液体。教育目标、目的和方法：教育目标是通过体验式学习促进绿色工程和可持续发展教育。为了实现这一目标，PI计划通过体验式学习理论向大学和K-12学生介绍绿色化学/工程。采用的方法将是：1)开发一个体验式学习连续体模型；2)透过创新的“颠倒巴士之旅”计划，参观多间服务欠缺的K12学校，向他们介绍绿色化学/工程，并激发他们在STEM领域接受高等教育；3)以体验式学习为特色的绿色工程设计课程的编教；4)为都柏林大学的初中和高中教师举办研讨会，旨在介绍和推广基于经验的教学策略和绿色工程/化学。更广泛的影响：1)社会效益：通过该项目取得的进展，将加速具有独特功能特性的新型离子液体的发现，这可能导致新兴应用中清洁技术的突破。未来用固有的良性离子液体取代有机溶剂将为社会带来显著的健康和环境效益；2)扩大参与：通过他的颠倒教育巴士之旅，PI预计将直接影响500名少数民族K-12儿童；3)研教结合：研究生将研究成果转化为教育实践活动，开展巴士游项目；教师专业发展；4)加强研究和教育的基础设施，建立与工业界的合作（TDA research），并为本科生创建种子项目，探索绿色离子液体的新应用

Arunprakesh Karunanithi Proposal Number: 1151182Research goals, objectives and approach: The PIs career research goal is to improve understanding of the properties of ionic liquids in relation to their molecular structures and facilitate discovery of new functional ionic liquids. To further this goal, the research objectives are to test the following hypotheses: 1) It is possible to account for long range electrostatic interactions, which are unique to ionic liquids, within the framework of group contribution theory; 2) It is possible to tailor new ionic liquid molecular structures having unique task specific properties. The research approach employed to test these hypotheses is: 1) combine solution of group concept and Debye-Huckel theory to represent ionic liquid structures in a manner that captures long range ion-group and ion-ion interactions; 2) develop and extend group contribution based structure-property models and parameters, including UNIFAC group interaction parameters, with an aim to relate ionic liquid properties to their cation and anion structures; 3) integrate group contribution models with global optimization methods to reverse engineer optimal ionic liquid structures with targeted properties for applications such as CO2 capture and chemical separations Intellectual Merit: This project will have significant impact on the understanding of ionic-liquid structures and their relation to thermo-physical properties. The intellectual merit is in the extension of solution of group concept to ionic .liquid systems by accounting for long range electrostatic interactions. Another important aspect of intellectual merit of this project is the integration of structure-property models with global optimization techniques to develop computer-aided ionic liquid design (CAMD-IL) methods. This opens up the potential to screen millions of ionic liquid structures for their properties in a very short period of time. These methods will enable one to computationally explore new variations of ionic liquid structures, with an aim to optimizing their properties for specific applications. This exploration can potentially lead to the discovery of tailored ionic liquids with unique functional properties. Education goals, objectives and approach: The education goal is to promote green engineering and sustainability education through experience-based learning. To further this goal, the PI plans to introduce university and K-12 students to green chemistry/engineering through experiential learning theory. The approach employed will be to: 1) develop an experiential learning continuum model; 2) to visit several underserved K12 schools through an innovative topsy-turvy bus tour program, with an aim to introduce green chemistry/engineering and excite them to pursue higher education in STEM areas; 3) to prepare and teach a green engineering design course, featuring experiential learning; 4) to conduct workshops for middle and high school teachers at UCD with an aim to introduce and promote experience based teaching strategies and green engineering/chemistry. Broader Impact: 1) Societal benefits: progress made through this project, will accelerate discovery of new ionic liquids with unique functional properties that can lead to breakthroughs in cleaner technologies for emerging applications. Future replacement of organic solvents with inherently benign ionic liquids will result in significant health and environmental benefits to the society; 2) Broaden participation: Through his topsy-turvy educational bus tours, the PI expects to directly impact 500 minority K-12 children; 3)Research-Education integration: Graduate students will translate research results into educational hands-on activities for bus tour program; professional development of teachers; 4) enhance infrastructure for research and education by establishing collaboration with industry (TDA Research) and creating seed project for undergraduate students to explore new applications for green ionic liquids