(37b) Molecular Design and Investigation of 2-D Hybrid Materials

2-Dimensional (2-D) materials and their composite hybrids have swiftly risen as pivotal materials, finding relevance in diverse sectors, from tribological to biomedical arenas. However, tailoring these hybrid 2-D materials to achieve specific structures, properties, and functionalities remains a formidable task. In this talk, I will delve into our recent work in the computational design of layered hybrid materials, focusing on graphene, hexagonal boron nitride, and molybdenum disulfide. Utilizing all-atom molecular dynamics (MD) simulations, we demonstrate that strategic alterations in the sequencing of these layered materials can modulate their hydration levels. Subsequently, I will shed light on the intricate molecular interactions that underpin the formation of graphene nanoscrolls when intertwined with thermosensitive polymers. Through our coarse-grained molecular dynamics (MD) simulations, we've identified that a delicate interplay of non-bonded interactions between the polymer and graphene is crucial for the formation of stable nanoscrolls. Collectively, our findings offer a promising roadmap for the conceptualization and creation of innovative hybrid materials.