Formation and growth mechanisms of polycyclic aromatic hydrocarbons: A mini-review

Reizer, Edina; Viskolcz, Béla; Fiser, Béla

doi:10.1016/j.chemosphere.2021.132793

Cited by 125 publications

(70 citation statements)

References 161 publications

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“…35,36 It is important to state that we are not observing radical intermediates and many formation mechanisms are possible such as addition of phenyl and subsequent alkyl cyclization, 37 or direct addition of vinylacetylene (C 4 H 2 ). 21 The presence of 5-membered PAHs also opens the possibility of formation of curved PAHs or fullerenes since the ). Optical images taken from (i) before and (ii) after sputtering are displayed.…”

Section: Time Resolved Growth Of Flat and Curved Pahsmentioning

confidence: 99%

“…18 Flat and curved PAHs can form from smaller PAHs and can go onward to form soot particles and their mechanisms of formation have been well studied. [19][20][21] To advance this work we propose the use of the 3D OrbiSIMS depth profiling function to analyse deposits in situ on fuel injector component surfaces to establish the fate of molecules once deposited on a surface. This technique combines a low energy gas cluster ion beam to generate relatively large diagnostic secondary ions in situ for accurate identification and confirmation using the high mass resolving power (>240, 000) and MS/MS (fragmentation/structural characterization) capability of the Orbitrap™.…”

Section: Introductionmentioning

confidence: 99%

“…18 Flat and curved PAHs can form from smaller PAHs and can go onward to form soot particles and their mechanisms of formation have been well studied. 19–21…”

Section: Introductionmentioning

confidence: 99%

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Time resolved growth of (N)-polycyclic aromatic hydrocarbons in engine deposits uncovered with OrbiSIMS depth profiling

Edney

Smith

et al. 2022

Analyst

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Section: Time Resolved Growth Of Flat and Curved Pahsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Time resolved growth of (N)-polycyclic aromatic hydrocarbons in engine deposits uncovered with OrbiSIMS depth profiling

Edney

Smith

et al. 2022

Analyst

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“…Carbonaceous organic molecules especially polycyclic aromatic hydrocarbons (PAHs) are ubiquitously the key components in the astrochemical evolution of the interstellar medium (ISM) [1][2][3][4]. Understanding the chemical evolution of the Universe through the formation of the PAHs and their abundance in the astrochemical environment are one of the important aspects of astrochemistry [5,6]. The detection and isolation of the building blocks of PAHs in the laboratory by creating "space-like" environment is experimentally a daunting task.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation on C11H8 Bicyclic Carbene and Allene Isomers

et al. 2022

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Recent studies postulate that the presence of polycyclic aromatic hydrocarbons (PAHs) in the interstellar medium (ISM) could have been formed through resonance-stabilized arylcarbene intermediates. However, identifying most of these reactive intermediates is very challenging experimentally due to their metastability and other experimental constrains. Thus, computational studies that cover the thermodynamic versus kinetic stability of various possible structures would be beneficial for successfully identifying new molecules either in the laboratory and/or in the ISM. In this paper, more than four hundred C11H8 carbene isomers have been theoretically investigated employing density functional theory (DFT). Hybrid density functionals B3LYP and ωB97XD with 6-311 + G (d,p) basis set have been used for singlet electronic states, whereas, triplet spin states were optimized at the same level using an unrestricted Hartree-Fock wavefunction. Although the skeletal structures of C11H8 can be categorized into monocyclic, bicyclic, tricyclic, tetracyclic and acyclic isomers, bicyclic carbenes have shown better stability due to the presence of resonance stabilized azulenyl/naphthyl rings. In this category, some isomers (1-, 2-, 5- and 6-azulenylcarbenes and 1- and 2-naphthylcarbenes) have also been detected recently in the laboratory and simple aromatic carbenes such as cyclopropenylidene and its homologues are detected in the ISM. Thus, we have systematically investigated the energetic and spectroscopic properties of resonance stabilized 5-, 6-, 7- and 8-membered ring containing bicyclic isomers of C11H8 and the fingerprint regions of the infrared spectrum for each class of these bicyclic compounds.

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“…The accuracy of numerical results depends not only on the algorithm used to solve the problem but also on the prediction of acetylene oxidation and self-decomposition reactions. The rapid development of elementary reactions of acetylene and hydrocarbon fuels in recent years has produced a large number of reaction rate coefficients with reliable precision [29]. Many general chemical reaction mechanisms for the formation of PAHs have been proposed [30][31][32][33].…”

Section: Introductionmentioning

confidence: 99%

Numerical Simulation of Gaseous Detonation Performance and Wall Reflection Effect of Acetylene-Rich Fuel

Gao

Tang

2022

Energies

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The efficient utilization of energy in rich fuel detonation processes and the effective control method of soot are important topics in combustion research. In this paper, we numerically study the detonation wave behavior of acetylene–air systems in rich fuel condition by using a reduced reaction mechanism. The non-stiff terms of the governing equations are solved explicitly using the gas kinetic scheme, and the stiff terms are solved implicitly. Our results show that the acetylene pyrolysis is the dominant reaction process. The oxidation reaction is exploited to initiate the reaction induction process, providing the required energy to overcome the potential energy barrier. The secondary detonation structure is due to the stable interaction of the transverse waves and the combined action of the vinyl reaction system, thus effectively improve the energy release rate and providing a powerful solution for the fuel-rich high-energy release of advanced heat engines. The area of the unreacted pocket increases with the acetylene concentration, resulting in an irregular wave-front and detonation cell. The reflected shock wave impacting on the wall induces the secondary reaction of the detonation products. The concentration of polycyclic aromatic hydrocarbons decreases significantly and regenerates near the wall. Our approach provides an effective tool for controlling detonation soot and the preparation of carbon particles.

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Formation and growth mechanisms of polycyclic aromatic hydrocarbons: A mini-review

Cited by 125 publications

References 161 publications

Time resolved growth of (N)-polycyclic aromatic hydrocarbons in engine deposits uncovered with OrbiSIMS depth profiling

Time resolved growth of (N)-polycyclic aromatic hydrocarbons in engine deposits uncovered with OrbiSIMS depth profiling

Theoretical Investigation on C11H8 Bicyclic Carbene and Allene Isomers

Numerical Simulation of Gaseous Detonation Performance and Wall Reflection Effect of Acetylene-Rich Fuel

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