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Atmospheric Chemistry and Physics An interactive open-access journal of the European Geosciences Union
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ACP | Articles | Volume 18, issue 23
Atmos. Chem. Phys., 18, 17589–17600, 2018
https://doi.org/10.5194/acp-18-17589-2018
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.
Atmos. Chem. Phys., 18, 17589–17600, 2018
https://doi.org/10.5194/acp-18-17589-2018
© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.

Research article 12 Dec 2018

Research article | 12 Dec 2018

Estimating the saturation vapor pressures of isoprene oxidation products C5H12O6 and C5H10O6 using COSMO-RS

Theo Kurtén et al.

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Status: closed
Status: closed
AC: Author comment | RC: Referee comment | SC: Short comment | EC: Editor comment
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Peer review completion

AR: Author's response | RR: Referee report | ED: Editor decision
AR by Theo Kurtén on behalf of the Authors (15 Nov 2018)  Author's response    Manuscript
ED: Publish as is (20 Nov 2018) by Andreas Hofzumahaus

Post-review adjustments

AA: Author's adjustment | EA: Editor approval
AA by Theo Kurtén on behalf of the Authors (06 Dec 2018)   Author's adjustment   Manuscript
EA: Adjustments approved (07 Dec 2018) by Andreas Hofzumahaus
Publications Copernicus
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Short summary
We use COSMO-RS to compute saturation vapor pressures for two products of isoprene photo-oxidation and compare the results to measurements. COSMO-RS is an attractive option for calculating properties of molecules, as it is based on quantum mechanics and requires few fitting parameters. However, we show that the default implementation of this method suffers from errors related to both conformational sampling and intramolecular hydrogen bonding. We propose solutions to these problems.
We use COSMO-RS to compute saturation vapor pressures for two products of isoprene...
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