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Influence of Nucleation Precursors on the Reaction Kinetics of Methanol with the OH Radical

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Influence of Nucleation Precursors on the Reaction Kinetics of Methanol with the OH Radical. / Elm, Jonas; Bilde, Merete; Mikkelsen, Kurt V.

In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Vol. 117, No. 30, 2013, p. 6695-6701.

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaper › Journal article › Research › peer-review

Harvard

Elm, J, Bilde, M & Mikkelsen, KV 2013, 'Influence of Nucleation Precursors on the Reaction Kinetics of Methanol with the OH Radical', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, vol. 117, no. 30, pp. 6695-6701. https://doi.org/10.1021/jp4051269

APA

Elm, J., Bilde, M., & Mikkelsen, K. V. (2013). Influence of Nucleation Precursors on the Reaction Kinetics of Methanol with the OH Radical. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 117(30), 6695-6701. https://doi.org/10.1021/jp4051269

CBE

Elm J, Bilde M, Mikkelsen KV. 2013. Influence of Nucleation Precursors on the Reaction Kinetics of Methanol with the OH Radical. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 117(30):6695-6701. https://doi.org/10.1021/jp4051269

MLA

Elm, Jonas, Merete Bilde and Kurt V. Mikkelsen. "Influence of Nucleation Precursors on the Reaction Kinetics of Methanol with the OH Radical". Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2013, 117(30). 6695-6701. https://doi.org/10.1021/jp4051269

Vancouver

Elm J, Bilde M, Mikkelsen KV. Influence of Nucleation Precursors on the Reaction Kinetics of Methanol with the OH Radical. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2013;117(30):6695-6701. doi: 10.1021/jp4051269

Author

Elm, Jonas ; Bilde, Merete ; Mikkelsen, Kurt V. / Influence of Nucleation Precursors on the Reaction Kinetics of Methanol with the OH Radical. In: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2013 ; Vol. 117, No. 30. pp. 6695-6701.

Bibtex

@article{5f43f55b88f441b0a4e4a8107463cb2f,
title = "Influence of Nucleation Precursors on the Reaction Kinetics of Methanol with the OH Radical",
abstract = "The mechanism and kinetics of the reaction of methanol with the OH radical in the absence and presence of common atmospheric nucleation precursors (H O, NH, and HSO) have been investigated using different computational methods. The statistical Gibb's free energy of formation has been calculated using M06-2X/6-311++G(3df,3pd) in order to assess cluster stability. Methanol is found to have an unfavorable interaction with water and ammonia but form stable complexes with sulfuric acid. The reaction kinetics with the OH radical and methanol with or without the presence of nucleation precursors has been studied using a CCSD(T)-F12a/VDZ-F12/ /BH&HLYP/aug-cc-pVTZ{\^a}̂¥Eckart methodology, and it is found that the presence of water is unlikely to change the overall reaction rate and mechanism of hydrogen abstraction from methanol. Ammonia is able to both enhance the reaction rate and change the reaction mechanism, but due to a very weak interaction with methanol, this process is unlikely to occur under atmospheric conditions. Sulfuric acid is, in contrast, found to be able to act as a stabilizing factor for methanol and is able to change the reaction mechanism. These findings show the first indications that nucleation precursors such as ammonia and sulfuric acid are able to alter the reaction mechanism of an atmospherically relevant organic compound.",
author = "Jonas Elm and Merete Bilde and Mikkelsen, {Kurt V.}",
year = "2013",
doi = "10.1021/jp4051269",
language = "English",
volume = "117",
pages = "6695--6701",
journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",
issn = "1089-5639",
publisher = "AMER CHEMICAL SOC",
number = "30",

}

RIS

TY - JOUR

T1 - Influence of Nucleation Precursors on the Reaction Kinetics of Methanol with the OH Radical

AU - Elm, Jonas

AU - Bilde, Merete

AU - Mikkelsen, Kurt V.

PY - 2013

Y1 - 2013

N2 - The mechanism and kinetics of the reaction of methanol with the OH radical in the absence and presence of common atmospheric nucleation precursors (H O, NH, and HSO) have been investigated using different computational methods. The statistical Gibb's free energy of formation has been calculated using M06-2X/6-311++G(3df,3pd) in order to assess cluster stability. Methanol is found to have an unfavorable interaction with water and ammonia but form stable complexes with sulfuric acid. The reaction kinetics with the OH radical and methanol with or without the presence of nucleation precursors has been studied using a CCSD(T)-F12a/VDZ-F12/ /BH&HLYP/aug-cc-pVTZâ̂¥Eckart methodology, and it is found that the presence of water is unlikely to change the overall reaction rate and mechanism of hydrogen abstraction from methanol. Ammonia is able to both enhance the reaction rate and change the reaction mechanism, but due to a very weak interaction with methanol, this process is unlikely to occur under atmospheric conditions. Sulfuric acid is, in contrast, found to be able to act as a stabilizing factor for methanol and is able to change the reaction mechanism. These findings show the first indications that nucleation precursors such as ammonia and sulfuric acid are able to alter the reaction mechanism of an atmospherically relevant organic compound.

AB - The mechanism and kinetics of the reaction of methanol with the OH radical in the absence and presence of common atmospheric nucleation precursors (H O, NH, and HSO) have been investigated using different computational methods. The statistical Gibb's free energy of formation has been calculated using M06-2X/6-311++G(3df,3pd) in order to assess cluster stability. Methanol is found to have an unfavorable interaction with water and ammonia but form stable complexes with sulfuric acid. The reaction kinetics with the OH radical and methanol with or without the presence of nucleation precursors has been studied using a CCSD(T)-F12a/VDZ-F12/ /BH&HLYP/aug-cc-pVTZâ̂¥Eckart methodology, and it is found that the presence of water is unlikely to change the overall reaction rate and mechanism of hydrogen abstraction from methanol. Ammonia is able to both enhance the reaction rate and change the reaction mechanism, but due to a very weak interaction with methanol, this process is unlikely to occur under atmospheric conditions. Sulfuric acid is, in contrast, found to be able to act as a stabilizing factor for methanol and is able to change the reaction mechanism. These findings show the first indications that nucleation precursors such as ammonia and sulfuric acid are able to alter the reaction mechanism of an atmospherically relevant organic compound.

UR - http://www.scopus.com/inward/record.url?scp=84881159272&partnerID=8YFLogxK

U2 - 10.1021/jp4051269

DO - 10.1021/jp4051269

M3 - Journal article

C2 - 23837617

AN - SCOPUS:84881159272

VL - 117

SP - 6695

EP - 6701

JO - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

JF - Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory

SN - 1089-5639

IS - 30

ER -