Decomposition and isomerization of 1-pentanol radicals and the pyrolysis of 1-pentanol

Combustion of n-C3–C6 Linear Alcohols: An Experimental and Kinetic Modeling Study. Part I: Reaction Classes, Rate Rules, Model Lumping, and Validation

“…Reasonable agreement, i.e., a factor of <3, with our rate constants and those from Sarathy et al 5 and Cai et al 83 is observed only for T > 1350 K. At lower temperatures, deviations as large as 3 orders of magnitude are highlighted. Taking advantage of a very significant number of pyrolysis data, 37 , 54 , 55 , 59 , 84 where the H-atom abstractions by ĊH 3 play a significant role for the validation of our model, we observed negative effects on model performances when implementing the theoretical values. Moreover, our reference kinetic parameters were found to agree quite satisfactorily (by a factor of <3) with the estimates reported in refs ( 5 and 83 ), both in terms of absolute rate constant and relative selectivities, as reported in Figure 7 .…”

Oxidation of pentan-2-ol – Part I: Theoretical investigation on the decomposition and isomerization reactions of pentan-2-ol radicals

“…Theoretical studies have also been performed on the important reaction pathways of pentanol isomers. Van de Vijver et al [31] computed the pressure-and temperature-dependent rate coefficients for the decomposition and isomerization reaction pathways of 1-pentanol by solving the master equation. Rate constants of the decomposition reactions of 2-pentanol [32], and H-atom abstraction reactions from pentanol isomers by ȮH radical [33] have also been calculated through theoretical approaches.…”

“…Köhler et al [35] investigated oxidation of 1-, 2-and 3-pentanol doped hydrogen flat flame employing molecular-beam mass spectrometry, and presented the first comparative flame study for 1-, 2-and 3-pentanol with experimental speciation data and kinetic modeling. Van de Vijver et al [31] have carried out the theoretical investigations on the potential energy surface for decomposition and isomerization reactions of 1-pentanol radicals at UCCSD(T)-F12a/cc-pVTZ-F12//M06-2X/6-311++G(d,p) level of theory and rate coefficients for the reaction channels of interest have been investigated. Pentan-2-ol radicals can be formed through hydrogen atom abstraction reactions by mainly H, CH 3 and OH, from fuel molecules directly, and their subsequent reactions are important in determining the fuel consumption process under different conditions [31].…”

Exploring the Chemistry of Low‐Temperature Ignition by Pressure‐Accelerated Dynamics

“…e. g. the reaction models by Bugler et al, [5][6][7] or Ranzi et al. [8] As the automatization of the time-consuming task to develop reaction models is highly desirable, a number of automated approaches have been proposed, such as Reaction Mechanism Generator, [9] AutoTST, [10] EXGAS, [11] Rule Input Network Generator, [12] KinBot, [13] the Heuristics-Guided Exploration of Reaction Mechanisms by Bergeler et al, [14] or molecular graph methods. [15][16][17][18][19][20] A discussion of recent advances in reaction network exploration methods is given by Dewyer et al.…”