The Woodruff School

SUMMARY

Zoom Link: https://gatech.zoom.us/j/92761444107?pwd=czlZZUZ1VFVJSU5YMWUrN1R0V1RSUT09

As we stand at the precipice of an energy revolution, the allure of efficient and sustainable energy storage solutions is undeniable. The pursuit of organic materials for energy storage emerges from the need for more environmentally friendly and more versatile alternatives to conventional inorganics. In this context, the proposed research focuses on the development of organic electrode and electrolyte materials, aiming to contribute to the energy storage domain.
The study leverages computational methods such as Density Functional Theory and Molecular Dynamics, supplemented by machine learning. Our work led us to develop a high-throughput virtual screening pipeline, enabling efficient selection of redox-active organics for enhanced energy storage. Further, our investigations into redox-active carbon quantum dots established crucial relationships between molecular structure and electrochemical performance, paving the way for targeted optimization. Alongside, temperature has emerged as an influential variable, substantiated by our studies into the performance of CO2-containing Li-O2 batteries in tetraglyme based electrolytes. Consequently, we uncovered invaluable insights into the complexities of temperature, and the interaction between electrolytes and energy storage performance.
The proposed next phase of research is to explore the polymer electrolyte domain for Li-ion batteries. Our aim is to unravel the enigma of the effect of molecular design on nanostructure and ion transport. This serves as the cornerstone of our ultimate objective: to harness the predictive power of computations to guide the design of organics, thereby unlocking their latent potential for energy storage. Despite progress, many areas in the field remain unexplored. Armed with our research, we will probe these uncharted regions to gain a deeper understanding of the mechanisms governing the energy storage of organics, hoping to catalyze future work in this vital field.

SUBJECT:	Ph.D. Proposal Presentation

BY:	Omar Adel Youssef Allam

TIME:	Tuesday, November 14, 2023, 10:00 a.m.

PLACE:	Zoom Meeting, Virtual

TITLE:	Unveiling Organic Energy Storage: A Computational Tour de Force in Electrode and Electrolyte Design

COMMITTEE:	Dr. Seung Soon Jang, Co-Chair (MSE) Dr. Seung Woo Lee, Co-Chair (ME) Dr. Marta Hatzell (ME) Dr. Gleb Yushin (MSE) Dr. Matthew McDowell (ME)

SUMMARY Zoom Link: https://gatech.zoom.us/j/92761444107?pwd=czlZZUZ1VFVJSU5YMWUrN1R0V1RSUT09 As we stand at the precipice of an energy revolution, the allure of efficient and sustainable energy storage solutions is undeniable. The pursuit of organic materials for energy storage emerges from the need for more environmentally friendly and more versatile alternatives to conventional inorganics. In this context, the proposed research focuses on the development of organic electrode and electrolyte materials, aiming to contribute to the energy storage domain. The study leverages computational methods such as Density Functional Theory and Molecular Dynamics, supplemented by machine learning. Our work led us to develop a high-throughput virtual screening pipeline, enabling efficient selection of redox-active organics for enhanced energy storage. Further, our investigations into redox-active carbon quantum dots established crucial relationships between molecular structure and electrochemical performance, paving the way for targeted optimization. Alongside, temperature has emerged as an influential variable, substantiated by our studies into the performance of CO2-containing Li-O2 batteries in tetraglyme based electrolytes. Consequently, we uncovered invaluable insights into the complexities of temperature, and the interaction between electrolytes and energy storage performance. The proposed next phase of research is to explore the polymer electrolyte domain for Li-ion batteries. Our aim is to unravel the enigma of the effect of molecular design on nanostructure and ion transport. This serves as the cornerstone of our ultimate objective: to harness the predictive power of computations to guide the design of organics, thereby unlocking their latent potential for energy storage. Despite progress, many areas in the field remain unexplored. Armed with our research, we will probe these uncharted regions to gain a deeper understanding of the mechanisms governing the energy storage of organics, hoping to catalyze future work in this vital field.