Toward the Development of a Fundamentally Based Chemical Model for Cyclopentanone: High-Pressure-Limit Rate Constants for H Atom Abstraction and Fuel Radical Decomposition

Abstract

including 2-and 3-oxo-cyclopentyl radicals which are in reasonable agreement with 6 the literature. These radicals can be formed via H-atom abstraction reactions byḢ 7 andÖ atoms, andȮH, HȮ 2 , andĊH 3 radicals, the rate constants of which have been 8 calculated. Abstraction from the β hydrogen atom is the dominant process whenȮH 9 is involved but the reverse holds true for HȮ 2 radicals. The subsequent β-scission of 10 the radicals formed are also determined and it is shown that recent tunable VUV pho-11 toionization mass spectrometry experiments can be interpreted in this light. The bulk 12

Liquid–liquid equilibria in the ternary systems {water + cyclopentanone + benzene or toluene} at different temperatures: Experimental data and correlation

“…Cyclopentanone (CPO) is a significant platform compound used for the synthesis of fungicides, pharmaceuticals, and rubber chemicals [1][2][3]. Potentially, it can be used for preparation of C 15 and C 17 fuel precursors [4][5][6].…”

An experimental, theoretical, and modeling study of the ignition behavior of cyclopentanone

“…The Lennard-Jones parameters for cyclopentanone were estimated using Reaction Mechanism Generator (RMG) [27]. For the hydrogen abstraction reactions and the sequent decomposition of fuel radicals the reaction rates were adopted from the ab initio calculations by Zhou et al [7]. The pressure dependence of the ring opening and subsequent decomposition reactions were also derived from QRRK calculations [26], using L-J parameters from RMG estimations [27].…”

“…Some modifications of key rate constants were made within their uncertainty to obtain better agreement with the experimental data. For the isomerization of peroxyl radicals via inner molecular hydrogen transfer from α carbon atoms, the activation energies were reduced by 1 kcal mol -1 to reflect the weakened C-H bond on the α sites [7]. The reaction rates of the aforementioned olefin + elimination reactions were adopted from the calculations in this work.…”

“…The ring opening of β cyclopentanone radical has two potential product channels leading to pent-4-enal-1yl and 4-penten-2-one-1yl radical. In this work, the A-factor for the production of 4-penten-2-one-1-yl radical was increased by 50% to slightly change the branching ratio, since this channel only makes a minor contribution [7]. The current model consisting of 444 species and 2269 reactions is available in the Supplemental Material with a comprehensive species glossary.…”

Exploring the combustion chemistry of a novel lignocellulose-derived biofuel: cyclopentanol. Part I: quantum chemistry calculation and kinetic modeling

“…Cyclopentanone is the direct product from the alcohol-specific reaction of 1-hydroxycyclopentyl + O 2 . Its combustion chemistry has been investigated in the literature in terms of fundamental kinetics [55,56], thermodynamic…”