About the collapse of the 3.3 μm CH stretching band with ionization in polycyclic aromatic hydrocarbons: Configuration interaction and quantum Monte Carlo studies of the CH fragment

2010 ◽  
Vol 133 (5) ◽  
pp. 054301 ◽  
Author(s):  
Françoise Pauzat ◽  
Julien Pilmé ◽  
Julien Toulouse ◽  
Yves Ellinger
Keyword(s):  
Monte Carlo ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Configuration Interaction ◽  
Quantum Monte Carlo ◽  
Monte Carlo Studies ◽  
Polycyclic Aromatic

Coarse-grained modeling of the nucleation of polycyclic aromatic hydrocarbons into soot precursors

2019 ◽  
Vol 21 (9) ◽  
pp. 5123-5132 ◽  
Author(s):  
J. Hernández-Rojas ◽  
F. Calvo
Keyword(s):  
Monte Carlo ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Physical Growth ◽  
Coarse Grained ◽  
Soot Precursors ◽  
Polycyclic Aromatic ◽  
Hydrocarbon Molecules ◽  
A Minor ◽  
Monte Carlo Framework

The aggregation and physical growth of polycyclic aromatic hydrocarbon molecules was simulated using a coarse-grained potential and a stochastic Monte Carlo framework. In agreement with earlier studies, homomolecular nucleation of pyrene, coronene and circumcoronene is found to be limited at temperatures in the 500–1000 K range. Heteromolecular nucleation is found to occur with a minor spontaneous segregation toward pure and equi concentrations.

The Assessment of Contamination and Source of Polycyclic Aromatic Hydrocarbons from the Sediments of the Someş River

2019 ◽  
Vol 64 (1) ◽  
pp. 55-67
Author(s):  
Vlad Pӑnescu ◽  
◽  
Mihaela Cӑtӑlina Herghelegiu ◽  
Sorin Pop ◽  
Mircea Anton ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Polycyclic Aromatic

1,1’-Biaceanthrylene and 2,2'-Biaceanthrylene: Models for Linking Larger Polycyclic Aromatic Hydrocarbons via Five-Membered Rings

2019 ◽  
Author(s):  
Yachu Du ◽  
Kyle Plunkett
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Polycyclic Aromatic Hydrocarbon ◽  
Aromatic Hydrocarbon ◽  
Electronic Properties ◽  
Aromatic Hydrocarbons ◽  
Model Systems ◽  
Redox Potentials ◽  
Dimer Model ◽  
Optical And Electronic Properties ◽  
Polycyclic Aromatic

We show that polycyclic aromatic hydrocarbon (PAH) chromophores that are linked between two five-membered rings can access planarized structures with reduced optical gaps and redox potentials. Two aceanthrylene chromophores were connected into dimer model systems with the chromophores either projected outward (2,2’-biaceanthrylene) or inward (1,1’-biaceanthrylene) and the optical and electronic properties were compared. Only the planar 2,2’-biaceanthrylene system showed significant reductions of the optical gaps (1 eV) and redox potentials in relation to the aceanthrylene monomer.<br>

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