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

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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