Dynamic polarity of curved aromatic soot precursors

• Main Authors: Martin, Jacob W., Menon, Angiras, Lao, Chung Ting, Akroyd, Jethro, Kraft, Markus
• Other Authors: School of Chemical and Biomedical Engineering
• Format: Article
• Language: English
• Published: 2020
• Subjects: Engineering::Chemical engineering; Soot Formation; Ion-induced Nucleation
• Online Access: https://hdl.handle.net/10356/144488
• Institution: Nanyang Technological University

In this paper, we answer the question of whether polar curved aromatics are persistently polar at flame temperatures. We find, using electronic structure calculations and transition state theory, that the inversion barriers of curved aromatics (cPAH) 0.9–1.2 nm in diameter are high and that they are...