Ion-induced soot nucleation using a new potential for curved aromatics

• Main Authors: Bowal, Kimberly, Martin, Jacob W., Misquitta, Alston J., Kraft, Markus
• Other Authors: School of Chemical and Biomedical Engineering
• Format: Article
• Language: English
• Published: 2020
• Subjects: Engineering::Chemical engineering; Force Field; Curved Polycyclic Aromatic Hydrocarbon
• Online Access: https://hdl.handle.net/10356/143061
• Institution: Nanyang Technological University

A potential able to capture the properties and interactions of curved polycyclic aromatic hydrocarbons (cPAHs) was developed and used to investigate the nucleation behavior and structure of nascent soot particles. The flexoelectric charge polarization of cPAHs caused by pentagon integration was incl...