2025 AIChE Annual Meeting

(582a) Multiscale Modeling and Simulation Approach Transforming Design, Discovery, and Development of Advanced Materials

Author

Seung Soon Jang - Presenter, Georgia Institute of Technology
Recent advancements in computational methods within the fields of fundamental science, such as chemistry and physics, have established them as invaluable tools across various domains within materials science. In this presentation, I will share my research through the multiscale modeling and simulation approach, integrating quantum mechanics, molecular dynamics, and mesoscale simulations to investigate the intrinsic structures, properties, and mechanisms underpinning pivotal processes, which aims at achieving sustainable science and technology for various societal challenges such as energy, biomedical, and environmental issues. The initial segment explores modeling investigations into fundamental properties of soft materials, such as thermodynamic and mechanical properties of bulk phase and interface. A focal point is understanding how nanoscale self-assembled structures influence material characteristics, particularly in facilitating essential processes like molecular transport. Harmonizing computational predictions with experimental data synergistically nurtures the evolution of structure-property relationships, facilitating the design of new materials with enhanced properties. The subsequent part of the presentation highlights recent progress in energy technologies, such as fuel cells, batteries, and solar cells. In this context, nanometer-scale structures are meticulously modeled and characterized to elucidate and predict atomistic-molecular mechanisms governing critical properties, such as ion transport and redox process. The multiscale modeling and simulation approach is potent for gaining deeper insights into these intricate processes. Ultimately, this presentation underscores that the multiscale modeling and simulation approach serves as an instrumental means to attain a profound understanding of nanoscale systems and to establish a framework for guiding the development of innovative materials through an informed structure-property relationship perspective.