(342ay) Is Curvature Better? Examining the Structure of Nanoparticles Containing Curved Carbons
AIChE Annual Meeting
Tuesday, November 9, 2021 - 3:30pm to 5:00pm
This work uses advanced molecular modelling to explore the properties of nanoparticles containing curved carbons. Intermolecular interactions were described using the recently developed curPAHIP potential able to capture the enhanced interactions of curved aromatics. Large timescales and temperature ranges were sampled to provide insight into the dynamic behaviour of curved aromatics in homogeneous systems as well as those containing molecules of different sizes and ratios, cations, and planar molecules. These results provide new information on structures and properties of nanoparticles containing cPAHs, including density, molecular structure, and surface composition. This provides valuable understanding of the energetic and structural properties of nanoparticles with potential in many applications.