Kinetics and mechanism of OH-mediated degradation of three pentanols in the atmosphere

Abstract

Pentanols as potential biofuels have attracted considerable interest, and thus it is of great importance to gain insights into their combustion and atmospheric chemistry. Herein, the kinetics and combustion mechanisms...

An ab initio kinetics study on 2-methyl-2-butanol oxidation induced by ˙OH radicals

“…Bai et al 21 investigated the kinetics of the decomposition and isomerization reactions of 2-pentanol-2-yl radicals at the ROCCSD(T)/CBS// B2PLYPD3/6-311++G(d,p) level of theory, and calculated the thermochemical properties of the important species involved in the reaction process. Bai et al 22 studied the energetics of the H-atom abstraction reactions of 1-pentanol, 2-pentanol, and 3-pentanol by hydroxyl radicals at the CCSD(T)/CBS//M06-2X/ 6-311+G(d,p) level and calculated the rate coefficients by using the multi-structural variational transition state theory (MS-VTST) together with small curvature tunnelling (SCT) correction. To date, the kinetics of the initial oxidation steps of 2-methyl-2-butanol have not been investigated either experimentally or theoretically.…”

Zero-Carbon and Carbon-Neutral Fuels: A Review of Combustion Products and Cytotoxicity

“…Moreover, there are other conventional contaminants: NOx and HC, such as methane (CH 4 ), ethane (C 2 H 4 ), and acetylene (C 2 H 2 ) [62]. The unconventional pollutants produced by the combustion of alcohol fuels mainly include aldehydes, ketones, acids, unburned alcohols, enols, and olefins [63][64][65][66][67][68][69][70][71][72][73][74]. Alcohols do not contain unsaturated bonds such as C=C, so their combustion does not produce soot [75].…”

Theoretical investigation on isomerization and decomposition reactions of pentanol radicals–part II: linear pentanol isomers

“…In addition, the ignition delay times 5,11,15,17 and laminar burning velocity 6,7,18,19 of pentanol also receive attention, because these two combustion characteristics can serve as benchmarks for the validation of a kinetic model. Meanwhile, several mechanisms 3,4,[6][7][8][9][10][11][12][13][14][15][16][17][18][19] for linear pentanols have been proposed via experimental data or theoretical investigations, which have been validated against measurements in shock tubes, rapid compression machines, jet-stirred reactors, and premixed laminar flames under a wide range of conditions. The pyrolysis of linear pentanol can produce a large amount of radicals when the C-C, C-O, C-H, or O-H bonds break, and after a short induction period the chemistry is mainly driven by abstraction reactions mostly by : H, : CH 3 , and : OH radicals under practically relevant conditions, producing different linear pentanol radical isomers.…”

“…Experimental and theoretical studies on linear pentanols, 3–21 including 1-pentanol, 2-pentanol, and 3-pentanol, have been carried out extensively in the literature. Experimental data related to pentanol usually focus on the measurement of a speciation profile during the oxidation process, 3,11,14–16 which describes the oxidation process from a micro aspect.…”