Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate

Amity Andersen; Emily A. Carter

doi:10.1021/jp035423c

Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate

Amity Andersen
, Emily A. Carter

Research output: Contribution to journal › Article › peer-review

72 Scopus citations

Abstract

An oxidation mechanism of dimethyl ether (DME) low-temperature autoignition was examined. The mechanism comprised of three main steps, chain initiation, followed by chain propagation, and then chain branching. The kinetics of DME autoignition was found to be a complex mechanism . It was found that the change in kinetics was influenced by the factors like temperature, pressure, and relative concentrations.

Original language	English (US)
Pages (from-to)	9463-9478
Number of pages	16
Journal	Journal of Physical Chemistry A
Volume	107
Issue number	44
DOIs	https://doi.org/10.1021/jp035423c
State	Published - Nov 6 2003
Externally published	Yes

All Science Journal Classification (ASJC) codes

Physical and Theoretical Chemistry

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10.1021/jp035423c

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title = "Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate",

abstract = "An oxidation mechanism of dimethyl ether (DME) low-temperature autoignition was examined. The mechanism comprised of three main steps, chain initiation, followed by chain propagation, and then chain branching. The kinetics of DME autoignition was found to be a complex mechanism . It was found that the change in kinetics was influenced by the factors like temperature, pressure, and relative concentrations.",

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AU - Carter, Emily A.

PY - 2003/11/6

Y1 - 2003/11/6

N2 - An oxidation mechanism of dimethyl ether (DME) low-temperature autoignition was examined. The mechanism comprised of three main steps, chain initiation, followed by chain propagation, and then chain branching. The kinetics of DME autoignition was found to be a complex mechanism . It was found that the change in kinetics was influenced by the factors like temperature, pressure, and relative concentrations.

AB - An oxidation mechanism of dimethyl ether (DME) low-temperature autoignition was examined. The mechanism comprised of three main steps, chain initiation, followed by chain propagation, and then chain branching. The kinetics of DME autoignition was found to be a complex mechanism . It was found that the change in kinetics was influenced by the factors like temperature, pressure, and relative concentrations.

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U2 - 10.1021/jp035423c

DO - 10.1021/jp035423c

M3 - Article

AN - SCOPUS:0242540013

SN - 1089-5639

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JO - Journal of Physical Chemistry A

JF - Journal of Physical Chemistry A

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ER -

Hybrid Density Functional Theory Predictions of Low-Temperature Dimethyl Ether Combustion Pathways. II. Chain-Branching Energetics and Possible Role of the Criegee Intermediate

Abstract

All Science Journal Classification (ASJC) codes

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