Ab initio kinetics on low temperature oxidation of iso-pentane: The first oxygen addition

Ye, Lili; Zhang, Youmin; Qi, Fei

doi:10.1016/j.combustflame.2017.11.016

Cited by 28 publications

(10 citation statements)

References 31 publications

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“…For the barrierless channels in this case, the CASPT2 method is unable to predict smooth energy potentials due to the existence of strong interactions between O and H atoms. An H atom could even be abstracted by O 2 with these two atoms getting closed to each other, which is also found in previous studies [28].…”

Section: Electronic Structure Calculationssupporting

confidence: 86%

A theoretical kinetics study on low-temperature reactions of methyl acetate radicals with molecular oxygen

Meng

Zhao

Zhang

et al. 2018

Combustion and Flame

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Section: Electronic Structure Calculationssupporting

confidence: 86%

A theoretical kinetics study on low-temperature reactions of methyl acetate radicals with molecular oxygen

Meng

Zhao

Zhang

et al. 2018

Combustion and Flame

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“…The asymmetric Eckart approximation was used to estimate the tunneling correction. In addition, argon was used as the dilution gas, and the Lennard-Jones collision parameters are σ = 3.47 Å and ε = 79.20 cm –1 . The Lennard-Jones collision parameters for C 6 H 13 O 3 were calculated from empirical equations as = 6.10 Å and ε = 352.10 cm –1 .…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Exploring the Chemical Kinetics of the First Oxygen Addition to Di-n-Propyl Ether Radicals at Low Temperatures

Chen

Yue

et al. 2023

ACS Omega

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Linear ethers are promising biomass fuels with high volume energy density and high cetane number that may be used directly as alternative fuels or fuel additives in internal combustion engines. In this work, the first O 2 addition reaction of the di-npropyl ether radical was investigated using high-level quantum chemical calculations combined with the Rice−Ramsperger− Kassel−Marcus theory to solve the master equation. The potential energy surfaces of di-n-propyl ether radicals (C 6 H 13 O) with O 2 were constructed at the QCISD(T)/CBS//M062X/6-311++G(d, p) level, and the rate constants were calculated for the pressure range of 0.1−100 atm and the temperature range of 300−1500 K and fitted by a modified Arrhenius formula. The calculations show that the consumption of di-n-propyl ether peroxyl radicals (C 6 H 13 O 3 ) via the five-membered ring or six-membered ring transition-state reaction channel is most favorable. In addition, the lowtemperature oxidation experiments of di-n-propyl ether were validated based on the calculations of the current work, and the results showed that the calculations were a good predictor of the experimental results.

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“…Regarding the discussion on OMEs and their potential as clean alternative fuels, the LTC of ethers has received particular attention, including DME (as OME 0 ) [92 , 166 , 167] , diethyl ether (DEE) [168 , 169] , and di- n -butyl ether (DBE) [170 , 171] ; further studies have been devoted to e.g., dimethoxyethane [172] and aldehydes [173 , 174] . Recent work includes high-pressure investigations [175] , ab initio kinetics studies [176] , as well as quantitative measurements of key intermediates, in part with optical methods [160 , 177] .…”

Section: Selected Combustion Chemistry Advances – Overview and Recentmentioning

confidence: 99%

Combustion in the future: The importance of chemistry

Kohse‐Höinghaus

2021

Proceedings of the Combustion Institute

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Combustion involves chemical reactions that are often highly exothermic. Combustion systems utilize the energy of chemical compounds released during this reactive process for transportation, to generate electric power, or to provide heat for various applications. Chemistry and combustion are interlinked in several ways. The outcome of a combustion process in terms of its energy and material balance, regarding the delivery of useful work as well as the generation of harmful emissions, depends sensitively on the molecular nature of the respective fuel. The design of efficient, low-emission combustion processes in compliance with air quality and climate goals suggests a closer inspection of the molecular properties and reactions of conventional, bio-derived, and synthetic fuels. Information about flammability, reaction intensity, and potentially hazardous combustion by-products is important also for safety considerations. Moreover, some of the compounds that serve as fuels can assume important roles in chemical energy storage and conversion. Combustion processes can furthermore be used to synthesize materials with attractive properties. A systematic understanding of the combustion behavior thus demands chemical knowledge. Desirable information includes properties of the thermodynamic states before and after the combustion reactions and relevant details about the dynamic processes that occur during the reactive transformations from the fuel and oxidizer to the products under the given boundary conditions. Combustion systems can be described, tailored, and improved by taking chemical knowledge into account. Combining theory, experiment, model development, simulation, and a systematic analysis of uncertainties enables qualitative or even quantitative predictions for many combustion situations of practical relevance. This article can highlight only a few of the numerous investigations on chemical processes for combustion and combustion-related science and applications, with a main focus on gas-phase reaction systems. It attempts to provide a snapshot of recent progress and a guide to exciting opportunities that drive such research beyond fossil combustion.

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Ab initio kinetics on low temperature oxidation of iso-pentane: The first oxygen addition

Cited by 28 publications

References 31 publications

A theoretical kinetics study on low-temperature reactions of methyl acetate radicals with molecular oxygen

A theoretical kinetics study on low-temperature reactions of methyl acetate radicals with molecular oxygen

Exploring the Chemical Kinetics of the First Oxygen Addition to Di-n-Propyl Ether Radicals at Low Temperatures

Combustion in the future: The importance of chemistry

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