Interstellar polycyclic aromatic hydrocarbon molecules
AGGM Tielens - Annu. Rev. Astron. Astrophys., 2008 - annualreviews.org
Large polycyclic aromatic hydrocarbon (PAH) molecules carry the infrared (IR) emission
features that dominate the spectra of most galactic and extragalactic sources. This review …
features that dominate the spectra of most galactic and extragalactic sources. This review …
Density functional theory with dispersion corrections for supramolecular structures, aggregates, and complexes of (bio) organic molecules
S Grimme, J Antony, T Schwabe… - Organic & Biomolecular …, 2007 - pubs.rsc.org
Kohn–Sham density functional theory (KS-DFT) is nowadays the most widely used quantum
chemical method for electronic structure calculations in chemistry and physics. Its further …
chemical method for electronic structure calculations in chemistry and physics. Its further …
Theoretical exploration of VOCs removal mechanism by carbon nanotubes through persulfate-based advanced oxidation processes: Adsorption and catalytic …
Carbon-catalyzed persulfate activation for the removal of gaseous volatile organic
compounds (VOCs) has not been reported yet, and the corresponding fundamental …
compounds (VOCs) has not been reported yet, and the corresponding fundamental …
[HTML][HTML] Total scattering reveals the hidden stacking disorder in a 2D covalent organic framework
Interactions between extended π-systems are often invoked as the main driving force for
stacking and crystallization of 2D organic polymers. In covalent organic frameworks (COFs) …
stacking and crystallization of 2D organic polymers. In covalent organic frameworks (COFs) …
[HTML][HTML] Formation of incipient soot particles from polycyclic aromatic hydrocarbons: A ReaxFF molecular dynamics study
In this study, we present the results from a series of ReaxFF molecular dynamics (MD)
simulations to uncover the underlying mechanisms behind the nucleation and growth of …
simulations to uncover the underlying mechanisms behind the nucleation and growth of …
The photodissociation and chemistry of CO isotopologues: applications to interstellar clouds and circumstellar disks
R Visser, EF Van Dishoeck, JH Black - Astronomy & Astrophysics, 2009 - aanda.org
Aims. Photodissociation by UV light is an important destruction mechanism for carbon
monoxide (CO) in many astrophysical environments, ranging from interstellar clouds to …
monoxide (CO) in many astrophysical environments, ranging from interstellar clouds to …
Kinetic modeling of particle size distribution of soot in a premixed burner-stabilized stagnation ethylene flame
A detailed model of soot formation is proposed, which consists of a gas-phase kinetic model
for the pyrolysis and oxidation of selected hydrocarbon fuels and a kinetic mechanism of …
for the pyrolysis and oxidation of selected hydrocarbon fuels and a kinetic mechanism of …
Modeling soot formation in flames and reactors: Recent progress and current challenges
MJ Thomson - Proceedings of the Combustion Institute, 2023 - Elsevier
The study of soot has long been motivated by its adverse impacts on health and the
environment. However, this combustion knowledge is also relevant to the production of …
environment. However, this combustion knowledge is also relevant to the production of …
A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures
The clustering of polycyclic aromatic hydrocarbon (PAH) molecules is investigated in the
context of soot particle inception and growth using an isotropic potential developed from the …
context of soot particle inception and growth using an isotropic potential developed from the …
The importance of reversibility in modeling soot nucleation and condensation processes
Given the upcoming EURO 6 regulations, which include limits on particle number density
(and hence size) for soot emissions from land vehicles, soot models must be capable of …
(and hence size) for soot emissions from land vehicles, soot models must be capable of …