A neural network (NN)-based model is proposed to construct the {potential|possible|prospective} {energy|power} surface of soot formation. Our NN-based model is {proven|confirmed|verified|established} to possess {good|great|excellent|very good|fantastic|superior} scalability of O(N) and retain the ab initio accuracy, which {allows|enables|permits|makes it possible for} the investigation {of the|from the|in the|on the|with the|of your} {entire|whole|complete} evolution of soot particles with tens of nm from an atomic {perspective|viewpoint|point of view}. A series of NN-based molecular dynamics (NNMD) simulations are performed {using|utilizing|making use of|employing|working with|applying} a nanoreactor scheme to investigate {critical|crucial|vital|essential|important} processes in soot formation, acetylene polymerization, and inception of PAH radicals. This shows that NNMD can capture the dynamic {process|procedure|method|approach|course of action} of acetylene polymerization into PAH precursors. The simulation of PAH radicals reveals that physical interaction enhances chemical nucleation, and such enhancement is observed for clusters of π- and σ-radicals, {which is|that is|which can be} distinct {from the|in the} dimer. We also observed that PAH radicals of ~ 400 Da can {produce|create|generate|make} core-shell soot particles at a flame temperature, {with a|having a|using a} disordered core and outer shell of stacked PAHs, suggesting a {potential|possible|prospective} physically stabilized soot inception mechanism. 4-Chloro-5-cyano-7-azaindole Chemscene Price of 36902-22-4 PMID:25429455
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