Computational study of the effect of glyoxal-sulfate clustering on the Henry's Law coefficient of glyoxal

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Standard

Computational study of the effect of glyoxal-sulfate clustering on the Henry's Law coefficient of glyoxal. / Kurtén, Theo; Elm, Jonas; Prisle, Nønne L.; Mikkelsen, Kurt Valentin; Kampf, Christopher J.; Waxman, Eleanor M.; Volkamer, Rainer.

I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, Bind 119, Nr. 19, 2015, s. 4509-4514.

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt

Harvard

Kurtén, T, Elm, J, Prisle, NL, Mikkelsen, KV, Kampf, CJ, Waxman, EM & Volkamer, R 2015, 'Computational study of the effect of glyoxal-sulfate clustering on the Henry's Law coefficient of glyoxal', Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, bind 119, nr. 19, s. 4509-4514. https://doi.org/10.1021/jp510304c

APA

Kurtén, T., Elm, J., Prisle, N. L., Mikkelsen, K. V., Kampf, C. J., Waxman, E. M., & Volkamer, R. (2015). Computational study of the effect of glyoxal-sulfate clustering on the Henry's Law coefficient of glyoxal. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory, 119(19), 4509-4514. https://doi.org/10.1021/jp510304c

Vancouver

Kurtén T, Elm J, Prisle NL, Mikkelsen KV, Kampf CJ, Waxman EM o.a. Computational study of the effect of glyoxal-sulfate clustering on the Henry's Law coefficient of glyoxal. Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2015;119(19):4509-4514. https://doi.org/10.1021/jp510304c

Author

Kurtén, Theo ; Elm, Jonas ; Prisle, Nønne L. ; Mikkelsen, Kurt Valentin ; Kampf, Christopher J. ; Waxman, Eleanor M. ; Volkamer, Rainer. / Computational study of the effect of glyoxal-sulfate clustering on the Henry's Law coefficient of glyoxal. I: Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory. 2015 ; Bind 119, Nr. 19. s. 4509-4514.

Bibtex

@article{60567c516ee14ce99de25b32304e408e,
title = "Computational study of the effect of glyoxal-sulfate clustering on the Henry's Law coefficient of glyoxal",
abstract = "We have used quantum chemical methods to investigate the molecular mechanism behind the recently reported ( Kampf , C. J. ; Environ. Sci. Technol . 2013 , 47 , 4236 - 4244 ) strong dependence of the Henry's law coefficient of glyoxal (C2O2H2) on the sulfate concentration of the aqueous phase. Although the glyoxal molecule interacts only weakly with sulfate, its hydrated forms (C2O3H4 and C2O4H6) form strong complexes with sulfate, displacing water molecules from the solvation shell and increasing the uptake of glyoxal into sulfate-containing aqueous solutions, including sulfate-containing aerosol particles. This promotes the participation of glyoxal in reactions leading to secondary organic aerosol formation, especially in regions with high sulfate concentrations. We used our computed equilibrium constants for the complexation reactions to assess the magnitude of the Henry's law coefficient enhancement and found it to be in reasonable agreement with experimental results. This indicates that the complexation of glyoxal hydrates with sulfate can explain the observed uptake enhancement.",
author = "Theo Kurt{\'e}n and Jonas Elm and Prisle, {N{\o}nne L.} and Mikkelsen, {Kurt Valentin} and Kampf, {Christopher J.} and Waxman, {Eleanor M.} and Rainer Volkamer",
year = "2015",
doi = "10.1021/jp510304c",
language = "English",
volume = "119",
pages = "4509--4514",
journal = "Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory",
issn = "1089-5639",
publisher = "American Chemical Society",
number = "19",

}

RIS

TY - JOUR

T1 - Computational study of the effect of glyoxal-sulfate clustering on the Henry's Law coefficient of glyoxal

AU - Kurtén, Theo

AU - Elm, Jonas

AU - Prisle, Nønne L.

AU - Mikkelsen, Kurt Valentin

AU - Kampf, Christopher J.

AU - Waxman, Eleanor M.

AU - Volkamer, Rainer

PY - 2015

Y1 - 2015

N2 - We have used quantum chemical methods to investigate the molecular mechanism behind the recently reported ( Kampf , C. J. ; Environ. Sci. Technol . 2013 , 47 , 4236 - 4244 ) strong dependence of the Henry's law coefficient of glyoxal (C2O2H2) on the sulfate concentration of the aqueous phase. Although the glyoxal molecule interacts only weakly with sulfate, its hydrated forms (C2O3H4 and C2O4H6) form strong complexes with sulfate, displacing water molecules from the solvation shell and increasing the uptake of glyoxal into sulfate-containing aqueous solutions, including sulfate-containing aerosol particles. This promotes the participation of glyoxal in reactions leading to secondary organic aerosol formation, especially in regions with high sulfate concentrations. We used our computed equilibrium constants for the complexation reactions to assess the magnitude of the Henry's law coefficient enhancement and found it to be in reasonable agreement with experimental results. This indicates that the complexation of glyoxal hydrates with sulfate can explain the observed uptake enhancement.

AB - We have used quantum chemical methods to investigate the molecular mechanism behind the recently reported ( Kampf , C. J. ; Environ. Sci. Technol . 2013 , 47 , 4236 - 4244 ) strong dependence of the Henry's law coefficient of glyoxal (C2O2H2) on the sulfate concentration of the aqueous phase. Although the glyoxal molecule interacts only weakly with sulfate, its hydrated forms (C2O3H4 and C2O4H6) form strong complexes with sulfate, displacing water molecules from the solvation shell and increasing the uptake of glyoxal into sulfate-containing aqueous solutions, including sulfate-containing aerosol particles. This promotes the participation of glyoxal in reactions leading to secondary organic aerosol formation, especially in regions with high sulfate concentrations. We used our computed equilibrium constants for the complexation reactions to assess the magnitude of the Henry's law coefficient enhancement and found it to be in reasonable agreement with experimental results. This indicates that the complexation of glyoxal hydrates with sulfate can explain the observed uptake enhancement.

U2 - 10.1021/jp510304c

DO - 10.1021/jp510304c

M3 - Journal article

C2 - 25408201

VL - 119

SP - 4509

EP - 4514

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 - 19

ER -

ID: 131128759