A new methodology to calculate process rates in a kinetic Monte Carlo model of PAH growth

• المؤلفون الرئيسيون: Leon, Gustavo, Eaves, Nick, Akroyd, Jethro, Mosbach, Sebastian, Kraft, Markus
• مؤلفون آخرون: School of Chemical and Biomedical Engineering
• التنسيق: مقال
• اللغة: English
• منشور في: 2021
• الموضوعات: Engineering::Chemical engineering; Modelling; Polycyclic Aromatic Hydrocarbon
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/152232

This paper develops a new methodology to calculate the process rates in a kinetic Monte Carlo (KMC) model of polycyclic aromatic hydrocarbon (PAH) growth. The methodology uses a combination of the steady-state and partial-equilibrium approximations. It shows good agreement with the results from simu...