(2bg) Computation and Theory-Guided Materials Discovery and Design for CO2 Capture, Utilization, and Storage

Materials discovery and design are at the foreground of groundbreaking technology to address some of the grand global challenges, such as global warming, mainly due to increased greenhouse gas emissions to the environment. In particular, the increase of carbon dioxide (CO₂) concentration in the atmosphere can be promisingly mitigated through carbon capture, utilization, and storage (CCUS) schemes. It is imperative to obtain deep fundamental understandings to tackle such challenges.

My research group will apply multiscale simulations and modeling to investigate complex electrochemical and physicochemical phenomena governing CCUS to aid in both bottom-up and top-down materials design and discovery for next-generation applications in decarbonization and energy storage and conversion. Important reactive and mechanistic understandings will be obtained through quantum mechanical theories of ab-initio electronic structure, shedding light on thermodynamics and kinetics. Larger scale implementations will be achieved through scaling from classical to coarse-grained molecular dynamics simulations to gain insights into scaling up atomistic resolution to realistic materials design. Our multiscale approach combining several aspects of the computational simulations and modeling will lead to energy and cost-efficient materials design and discovery for decarbonization and energy storage and conversion.

During my Ph.D., I used computational quantum chemistry methods to investigate critical degradation and corrosion processes during post-combustion CO₂ capture. Through first-principles modeling, important reactive and mechanistic understandings are obtained, and optimal energy and cost-effective solvent designs for aqueous amine systems were attained. For my postdoctoral training, I have been developing new multiscale simulation and modeling paradigms focusing on using ionic liquids for CCUS schemes. In particular, my methodology that scales up the atomistic resolution to larger and longer time simulations leads to designing optimal ionic liquid structures and properties for biocompatible CCUS. My foundations in computational and theoretical modeling and simulations provide a unique approach to grand challenges in decarbonization and energy and environment applications.

Postdoctoral Research

“Multiscale simulations of Ionic Liquids for Carbon Capture, Utilization, and Sequestration”

Chicago Center for Theoretical Chemistry, Department of Chemistry, The University of Chicago, Supervisor: Gregory A. Voth

Ph.D. Research

“First-Principles Studies on Degradation of Aqueous Amines for Carbon Dioxide Capture”

McKetta Department of Chemical Engineering, The University of Texas at Austin, Supervisor: Gyeong S. Hwang

Teaching Interests

Throughout my training and education, my mentors have played a crucial role in my progress as an independent scientist and engineer. As a prospective faculty member, I am enthusiastic about the prospect of taking the responsibility of mentoring the next generation of young scientists and engineers. My fundamental teaching philosophy can be encapsulated by the following principles. My primary objective is to cultivate a fervor for knowledge acquisition by nurturing both curiosity and self-assurance in the face of inquiry and potential setbacks. In pursuit of this goal, I have derived immense satisfaction from designing activities that facilitate interactions between students from local educational institutions (ranging from elementary to high school levels) and captivating concepts derived from my own research, such as observing the reactive phenomenon of "CO₂ capture and utilization" in action. Furthermore, I strive to establish tangible connections between academic learning and real-world challenges, thereby underscoring the value of immersive, project-based learning as a complementary approach to traditional lectures. These projects not only apply engineering skills to problem-solving scenarios but also foster effective communication and collaborative abilities. In fact, one of the undergraduate courses I taught embraced this model, ultimately inspiring me to embark on computational research.

Altogether, I draw encouragement from the increasing prevalence of molecular visualization tools and online educational platforms. Consequently, I am committed to leveraging these resources to render concepts derived from my own research accessible, interactive, and transparent, thereby actively engaging future scientists.

While I have acquired the requisite competence to teach any chemical engineering course, my primary interests lie in the subjects of thermodynamics, kinetics, statistical mechanics, numerical methods, and applied engineering mathematics. I eagerly anticipate the opportunity to design new courses that capitalize on my core proficiencies, such as a comprehensive introduction to the burgeoning field of quantum chemistry and computational molecular science and engineering. A related course, primarily intended for undergraduate students, would survey emerging, unconventional methods of artificial intelligence and machine learning in chemical and environmental science and engineering. This course would draw extensively from the primary literature.

Selected Publications: (11 total published, 9 first/co-first author; 2 submitted as first-author)

Yoon, B.; Calabro, D.C.; Saunders, L.; Raman, S.; Hwang, G.S., J. Environ. Chem. Eng. 2022, 10, 108987.

Yoon, B.; Hwang, G.S., ACS Sustainable Chem. Eng. 2022, 10, 9584-9590.

Luo, Q.; Ouyang, Y.; Hong, S.; Wang, N.; Li, Y.; Gao, H.; Hwang, G.S.; Yoon, B.; Sema, T.; Tontiwachwuthikul, P.; Luo, P.; Saiwan, C.; Liang, Z., Sep. Purif. Technol. 2022, 308, 122856.

Luo, Q.; Gao, H.; Wang, N.; Li, Y.; Hong, S.; Hwang, G.S.; Yoon, B.; Liang, Z., Sep. Purif. Technol. 2022, 301, 121861.

Luo, Q.†; Yoon, B.†; Gao, H.; Lv, J.; Hwang, G.S.; Xiao, M.; Liang, Z., Chem. Eng. J. 2022, 49, 136674. († equal contribution)

Luo, Q.†; Dong, R.†; Yoon, B.†; Gao, H.; Chen, M.; Hwang, G.S.; Liang, Z., AIChE J. 2022, e17701. († equal contribution)

Yoon, B.; Hwang, G.S., Ind. Eng. Chem. Res. 2022, 61, 4475-4479.

Yoon, B.; Hwang, G.S., Energy Fuels. 2021, 35, 16705-16712.

Yoon, B.; Hwang, G.S., ACS Sustainable Chem. Eng. 2020, 8, 18671-18677.

Yoon, B.; Hwang, G.S., Phys. Chem. Chem. Phys. 2020, 22, 17336-17343.

Yoon, B.; Stowe, H.M.; Hwang, G.S., Phys. Chem. Chem. Phys. 2019, 21, 22132-22139.

Submitted:

Yoon, B.; Voth, G.A., J. Am. Chem. Soc. (Under review)

Yoon, B.; Hwang, G.S., Phys. Chem. Chem. Phys. (Submitted)