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

• المؤلفون الرئيسيون: Pascazio, Laura, Martin, Jacob W., Botero, Maria L., Sirignano, Mariano, D’Anna, Andrea, Kraft, Markus
• مؤلفون آخرون: School of Chemical and Biomedical Engineering
• التنسيق: مقال
• اللغة: English
• منشور في: 2021
• الموضوعات: Engineering::Chemical engineering; Molecular Dynamics; Reactive Force Field
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/152214

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...