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• W3197772130 endingPage "105866" @default.
• W3197772130 startingPage "105866" @default.
• W3197772130 abstract "In this work, we studied the coagulation process of two PAH clusters with diameter ∼ 2 nm using reactive molecular dynamics (MD) simulations. To describe the coagulation process quantitatively, the distance between the center of mass (COM) of the two PAH clusters, as well as the inter-cluster potential energy and kinetic energy of the COM of the clusters were calculated. Head-on coagulation efficiencies ( η ) of two PAH clusters at typical flame temperatures where soot inception is most likely to occur, i.e. , 1500 K—2000 K, were determined based on hundreds of MD simulated trajectories. Our simulation results showed that η decreases with increasing temperature, which is mainly due to the increased kinetic energy of atoms within the PAH clusters at higher temperature. In addition, introduction of surface σ -radical site fraction in the range of 0.01 to 0.1 can only moderately improve η by ∼ 10% by forming carbon–carbon bonds between the two coagulating clusters, which suggests η of incipient soot nanoparticles with surface σ -radicals in high temperature flame regions is very low even if with reactive coagulation taken into consideration. • Reactive MD simulations have been performed to study the coagulation efficiency η of incipient soot nanoparticles at T ≥ 1500 K. • Head-on coagulation efficiency η has been determined based on hundreds of MD simulated trajectories. • σ -radicals on soot surface have been found to mildly enhance η by ∼ 10% through C-C bond formation between the nanoclusters." @default.
• W3197772130 created "2021-09-13" @default.
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• W3197772130 date "2022-01-01" @default.
• W3197772130 modified "2023-09-24" @default.
• W3197772130 title "On the reactive coagulation of incipient soot nanoparticles" @default.
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• W3197772130 doi "https://doi.org/10.1016/j.jaerosci.2021.105866" @default.
• W3197772130 hasPublicationYear "2022" @default.
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