-
1
The polarization of polycyclic aromatic hydrocarbons curved by pentagon incorporation : the role of the flexoelectric dipole
Published 2019“…Curvature in polyaromatic hydrocarbons (PAHs), due to pentagon inclusion, produces a dipole moment that contributes significantly to self-assembly processes and adsorption at the surface of carbon materials containing curved structures. …”
Get full text
Get full text
Journal Article -
2
Ion-induced soot nucleation using a new potential for curved aromatics
Published 2020“…The flexoelectric charge polarization of cPAHs caused by pentagon integration was included through the introduction of off-site virtual atoms, and enhanced dispersion interaction parameters were fitted. …”
Get full text
Journal Article -
3
Optical band gap of cross-linked, curved, and radical polyaromatic hydrocarbons
Published 2021“…n this work, the optical band gaps of polycyclic aromatic hydrocarbons (PAHs) crosslinked via an aliphatic bond, curved via pentagon integration and with radical character were computed using density functional theory. …”
Get full text
Journal Article -
4
Dynamic polarity of curved aromatic soot precursors
Published 2020“…We find a transition for smaller curved aromatics between 11–15 ( ≈ 0.8 nm) rings where the increasing strain introduced from the pentagonal ring increases the inversion barrier leading to rigidity. …”
Get full text
Journal Article -
5
The impact of cyclic fuels on the formation and structure of soot
Published 2021“…HRTEM results suggest a significant influence of cyclopentene on the soot nanostructure; cyclopentene addition promotes the incorporation of five-membered rings (pentagonal rings) leading to highly curved fringes. …”
Get full text
Journal Article