Partitioning of polycyclic aromatic hydrocarbons in heterogeneous clusters

• المؤلفون الرئيسيون: Bowal, Kimberly, Martin, Jacob W., Kraft, Markus
• مؤلفون آخرون: School of Chemical and Biomedical Engineering
• التنسيق: مقال
• اللغة: English
• منشور في: 2019
• الموضوعات: Polycyclic Aromatic Hydrocarbons; Heterogeneous; Engineering::Chemical engineering
• الوصول للمادة أونلاين: https://hdl.handle.net/10356/80541; http://hdl.handle.net/10220/50370

The morphologies of heterogeneous clusters of polycyclic aromatic hydrocarbons (PAHs) are investigated using molecular modelling. Clusters of up to 100 molecules containing combinations of the different sized PAHs circumcoronene, coronene, ovalene, or pyrene are evaluated. Replica exchange molecular...