Revisiting the Kinetics and Thermodynamics of the Low-Temperature Oxidation Pathways of Alkanes: A Case Study of the Three Pentane Isomers

The Journal of Physical Chemistry. a
John BuglerHenry J Curran

Abstract

This paper describes our developing understanding of low-temperature oxidation kinetics. We have investigated the ignition of the three pentane isomers in a rapid compression machine over a wide range of temperatures and pressures, including conditions of negative temperature coefficient behavior. The pentane isomers are small alkanes, yet have structures that are complex enough to allow for the application of their kinetic and thermochemical rules to larger molecules. Updates to the thermochemistry of the species important in the low-temperature oxidation of hydrocarbons have been made based on a thorough literature review. An evaluation of recent quantum-chemically derived rate coefficients from the literature pertinent to important low-temperature oxidation reaction classes has been performed, and new rate rules are recommended for these classes. Several reaction classes have also been included to determine their importance with regard to simulation results, and we have found that they should be included when developing future chemical kinetic mechanisms. A comparison of the model simulations with pressure-time histories from experiments in a rapid compression machine shows very good agreement for both ignition delay time an...Continue Reading

References

Jun 1, 2010·The Journal of Physical Chemistry. a·Lam K HuynhAnthony M Dean
Oct 30, 2010·Physical Chemistry Chemical Physics : PCCP·Olivier HerbinetFei Qi
Jan 19, 2012·The Journal of Physical Chemistry. a·C Franklin GoldsmithStephen J Klippenstein
Jan 20, 2012·The Journal of Physical Chemistry. a·Maximilien CordFrédérique Battin-Leclerc
Nov 28, 2012·The Journal of Physical Chemistry. a·Maximilien CordFei Qi
May 22, 2013·Physical Chemistry Chemical Physics : PCCP·Judit ZádorCraig A Taatjes
Dec 1, 2011·Proceedings of the Combustion Institute·Frédérique Battin-LeclercFei Qi
May 29, 2013·Combustion and Flame·Olivier HerbinetFei Qi
Oct 19, 2013·Physical Chemistry Chemical Physics : PCCP·Chiheb BahriniChrista Fittschen

❮ Previous
Next ❯

Citations

Mar 31, 2015·The Journal of Physical Chemistry. a·Charles K WestbrookHenry J Curran
Mar 19, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Heng Wang, Joseph W Bozzelli
Aug 23, 2016·The Journal of Physical Chemistry. a·John BuglerHenry J Curran
Feb 14, 2017·The Journal of Physical Chemistry. a·Anne RodriguezFrédérique Battin-Leclerc
Feb 12, 2017·Angewandte Chemie·Walter LeitnerKatharina Kohse-Höinghaus
Jun 22, 2017·Journal of Chemical Theory and Computation·Yury MinenkovLuigi Cavallo
Feb 3, 2018·Physical Chemistry Chemical Physics : PCCP·Lena RuweKatharina Kohse-Höinghaus
Feb 3, 2018·Physical Chemistry Chemical Physics : PCCP·Charles K WestbrookKuiwen Zhang
Oct 6, 2020·Proceedings of the Combustion Institute·Katharina Kohse-Höinghaus
Mar 9, 2018·The Journal of Physical Chemistry. a·Samah Y MohamedS Mani Sarathy
Apr 17, 2019·The Journal of Physical Chemistry. a·Yanjiao XuXiangyuan Li
Aug 14, 2018·The Journal of Physical Chemistry. a·Gina M MagnottiMichael J Davis

❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.