Mechanical properties of soot particles : the impact of crosslinked polycyclic aromatic hydrocarbons

• Main Authors: Pascazio, Laura, Martin, Jacob W., Botero, Maria L., Sirignano, Mariano, D’Anna, Andrea, Kraft, Markus
• Other Authors: School of Chemical and Biomedical Engineering
• Format: Article
• Language: English
• Published: 2021
• Subjects: Engineering::Chemical engineering; Molecular Dynamics; Reactive Force Field
• Online Access: https://hdl.handle.net/10356/152214
• Institution: Nanyang Technological University

In this paper, we estimate the degree of crosslinking within soot particles making use of reactive molecular dynamics simulations of mechanical properties of crosslinked polycyclic aromatic hydrocarbons (PAH). Representative systems of PAH (pyrene, coronene, ovalene and circumpyrene) with a density...