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

• المؤلفون الرئيسيون: Bowal, Kimberly, Martin, Jacob W., Misquitta, Alston J., Kraft, Markus
• مؤلفون آخرون: School of Chemical and Biomedical Engineering
• التنسيق: مقال
• اللغة: English
• منشور في: 2020
• الموضوعات: Engineering::Chemical engineering; Force Field; Curved Polycyclic Aromatic Hydrocarbon
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/143061
• المؤسسة: 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...