A quantitative study of the clustering of polycyclic aromatic hydrocarbons at high temperatures

Physical Chemistry Chemical Physics : PCCP
Tim S TottonMarkus Kraft

Abstract

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 benchmark PAHAP potential. This potential is used to estimate equilibrium constants of dimerisation for five representative PAH molecules based on a statistical mechanics model. Molecular dynamics simulations are also performed to study the clustering of homomolecular systems at a range of temperatures. The results from both sets of calculations demonstrate that at flame temperatures pyrene (C(16)H(10)) dimerisation cannot be a key step in soot particle formation and that much larger molecules (e.g. circumcoronene, C(54)H(18)) are required to form small clusters at flame temperatures. The importance of using accurate descriptions of the intermolecular interactions is demonstrated by comparing results to those calculated with a popular literature potential with an order of magnitude variation in the level of clustering observed. By using an accurate intermolecular potential we are able to show that physical binding of PAH molecules based on van der Waals interactions alone can only be a viable soot inception mechanism if concentrations of large PAH ...Continue Reading

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Citations

Apr 14, 2016·Annual Review of Physical Chemistry·Jesse G McDaniel, J R Schmidt
Dec 24, 2016·Physical Chemistry Chemical Physics : PCCP·J Hernández-RojasD J Wales
Mar 16, 2018·Physical Chemistry Chemical Physics : PCCP·M R KholghyS E Pratsinis
Jun 30, 2015·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Andrea Maranzana, Glauco Tonachini
Feb 16, 2019·Physical Chemistry Chemical Physics : PCCP·J Hernández-Rojas, F Calvo
Apr 5, 2019·Physical Chemistry Chemical Physics : PCCP·X MercierE Therssen
May 11, 2019·Physical Chemistry Chemical Physics : PCCP·Rachel A Krueger, Guillaume Blanquart
Jul 13, 2019·Physical Chemistry Chemical Physics : PCCP·Angiras MenonMarkus Kraft
Jul 18, 2018·Beilstein Journal of Organic Chemistry·Ganna Gryn'ova, Clémence Corminboeuf
Feb 26, 2020·Physical Chemistry Chemical Physics : PCCP·Michael Frenklach, Alexander M Mebel
Sep 8, 2018·Science·Murray Thomson, Tirthankar Mitra
Nov 24, 2019·The Journal of Chemical Physics·Sébastien ZamithFernand Spiegelman
Aug 11, 2020·The Journal of Chemical Physics·Sébastien ZamithChristine Joblin
Jan 26, 2021·Physical Chemistry Chemical Physics : PCCP·Qingzhao ChuLijuan Liao
Feb 19, 2021·The European Physical Journal. D, Atomic, Molecular, and Optical Physics·Léo DontotMathias Rapacioli
Jun 17, 2021·The Journal of Physical Chemistry. B·Patrick A BonnaudJun-Ichi Fujita
Aug 3, 2021·Journal of the American Chemical Society·Jacob W MartinMarkus Kraft
Aug 4, 2021·The Journal of Physical Chemistry. a·Michael FrenklachAlexander M Mebel
Oct 24, 2018·The Journal of Physical Chemistry. a·Qian MaoXiaoqing You
Nov 18, 2020·The Journal of Physical Chemistry. a·Angiras MenonMarkus Kraft
Oct 8, 2019·The Journal of Physical Chemistry. a·Léo DontotMathias Rapacioli

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