Computational Study of the Effect of Dispersion Interactions on the Thermochemistry of Aggregation of Fused Polycyclic Aromatic Hydrocarbons as Model Asphaltene Compounds in Solution

2014 ◽  
Vol 118 (5) ◽  
pp. 896-908 ◽  
Author(s):  
Leonardo Moreira da Costa ◽  
Stanislav R. Stoyanov ◽  
Sergey Gusarov ◽  
Peter R. Seidl ◽  
José Walkimar de M. Carneiro ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Computational Study ◽  
Dispersion Interactions ◽  
Polycyclic Aromatic

Effects of Molecular Weight and Orientation on the Membrane Permeation and Partitioning of Polycyclic Aromatic Hydrocarbons: A Computational Study

2021 ◽  
Author(s):  
Zhou Mi ◽  
Hong Yang ◽  
Huarong Li ◽  
Lingzhi Gu ◽  
Young Zhou ◽  
...  
Keyword(s):  
Molecular Weight ◽  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Computational Study ◽  
Clear Understanding ◽  
Membrane Permeation ◽  
Polycyclic Aromatic

Membrane permeation and partitioning of polycyclic aromatic hydrocarbons (PAHs) are crucial for their carcinogenicity and mutagenicity. However, a clear understanding of this process is still rare due to the difficulty...

scholarly journals A Molecular Beams and Computational Study on the Barrierless Gas Phase Formation of (Iso)Quinoline in Low Temperature Extraterrestrial Environments

2021 ◽  
Author(s):  
Long Zhao ◽  
Matthew Prendergast ◽  
Ralf I. Kaiser ◽  
Bo Xu ◽  
Wenchao Lu ◽  
...  
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Low Temperature ◽  
Gas Phase ◽  
Aromatic Hydrocarbons ◽  
Computational Study ◽  
Molecular Beams ◽  
Reaction Pathways ◽  
Complex Reaction ◽  
Polycyclic Aromatic ◽  
Remarkable Progress

Despite remarkable progress toward the understanding of the formation pathways leading to polycyclic aromatic hydrocarbons (PAHs) in combustion systems and in deep space, the complex reaction pathways leading to nitrogen-substituted...

Polycyclic Aromatic Hydrocarbons and Soot Emissions in Oxygenated Ethylene Diffusion Flames at Elevated Pressures

2019 ◽  
Vol 141 (7) ◽  
Author(s):  
Krishna C. Kalvakala ◽  
Suresh K. Aggarwal
Keyword(s):  
Polycyclic Aromatic Hydrocarbons ◽  
Aromatic Hydrocarbons ◽  
Volume Fraction ◽  
Diffusion Flames ◽  
Soot Formation ◽  
Computational Study ◽  
Flame Temperature ◽  
Elevated Pressures ◽  
Polycyclic Aromatic ◽  
Soot Emissions

We report herein a computational study to characterize the effect of oxygenation on polycyclic aromatic hydrocarbons (PAHs) and soot emissions in ethylene diffusion flames at pressures 1–8 atm. Laminar oxygenated flames are established in a counterflow configuration by using N2 diluted fuel stream along with O2-enriched oxidizer stream such that the stoichiometric mixture fraction (ζst) is varied, but the adiabatic flame temperature is not materially changed. Simulations are performed using a validated fuel chemistry model and a detailed soot model. The primary objective is to enhance the fundamental understanding of PAHs and soot formation in oxygenated flames at elevated pressures. At a given pressure, as the level of oxygenation (ζst) is increased, we observe a significant reduction in PAHs (benzene and pyrene) and consequently in soot formation. On the other hand, at a fixed ζst, as pressure is increased, it leads to increased PAHs formation and thus higher soot emission. Both soot number density and soot volume fraction increase with pressure. The reaction path analysis indicates that at higher pressures, the C2/C4 path becomes more significant for benzene formation compared to the propargyl recombination path. Results further indicate that the effectiveness of oxygenation in reducing the formation of pyrene and soot becomes less pronounced at higher pressures. In contrast, the effect of pressure on pyrene and soot formation becomes more pronounced at higher oxygenation levels. The behavior can be explained by examining the flame structure and hydrodynamics effects at different pressure and oxygenation levels.

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