Computational Approaches to Designing Safer Pesticides and Ionic Liquids And Designer Ionic Liquids for the Integrated Upgrading of Cellulosic Biomass to Furans

Computational Approaches to Designing Safer Pesticides and Ionic Liquids And Designer Ionic Liquids for the Integrated Upgrading of Cellulosic Biomass to Furans

Preston Griffin | Graduate Student, Kostal Group, Department of Chemistry

Animal-based testing of chemicals has proven key in developing effective methods for diagnosing and treating diseases that result from chemical exposure. However, animal studies are prohibitively expensive in both economic and ethical terms to conduct toxicity testing on every new chemical on the market. As a result, over 85% of the 700+ commercial chemicals introduced into domestic market each year have little or no health and safety data. To fill this gap, in silico tools can be used to screen existing chemicals and predict their adverse effects on living systems and the environment. Our more ground-breaking work is the development and implementation of computational design frameworks for new chemicals that addresses human, and environmental safety concerns while retaining optimal chemical functionality. These frameworks can be tailored for a variety of industrial chemicals, currently ranging from flame-retardants, pesticides, to ionic liquid solvents for biomass processing. This talk will focus on computational strategies to design safer pesticides using free energy perturbation methods coupled with Monte Carlo simulations and novel Active Site Mapping algorithms developed in the Kostal group. Furthermore, we will discuss the role of ionic liquids in biomass processing and development of design guidelines for novel solvent systems that facilitate lignocellulose deconstruction while posing minimal ecotoxicity.

https://kostal.columbian.gwu.edu/

Designer Ionic Liquids for the Integrated Upgrading of Cellulosic Biomass to Furans

Rebekah Brucato | Graduate Student, Voutchkova Lab, Department of Chemistry

Ionic liquids (ILs) hold potential as designer solvents that can be tuned in order to facilitate key steps of lignocellulosic biomass processing, however, there are challenges that stand in the way of ILs being efficient and economically viable. Specifically, these technologies have not yet materialized for three reasons: challenges in simultaneously optimizing numerous physical and reactivity properties that must be met for industrial use, environmental toxicity of many ionic liquids, and significantly higher cost compared to conventional solvents. Herein we report the progress towards developing an integrated process for deconstruction and upgrading of cellulosic biomass using ionic liquids designed in silico to be functional and environmentally benign using synergistic computational and experimental studies. The use of ILs are optimized for lignocellulose dissolution, hydrolysis, and step-wise conversion of furfurals and furans. Cellulose dissolution in particular is investigated to elucidate structure-activity relationships. Hydrolysis is being affected by imidazolium carboxylates, the isomerization of glucose to fructose is facilitated by hydrotalcites, and dehydration to 5-hydroxymethylfurfural (HMF) are catalyzed by a number of ILs. 

https://blogs.gwu.edu/avoutchkova/

https://gwu.webex.com/gwu/j.php?MTID=m4fdd21cc559aef89b7737c14f82cf10c