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

Kurtén, Theo; Hyttinen, Noora; D'Ambro, Emma Louise; Thornton, Joel; Prisle, Nønne Lyng

doi:https://doi.org/10.5194/acp-18-17589-2018

Articles | Volume 18, issue 23

https://doi.org/10.5194/acp-18-17589-2018

© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.

https://doi.org/10.5194/acp-18-17589-2018

© Author(s) 2018. This work is distributed under
the Creative Commons Attribution 4.0 License.

Articles | Volume 18, issue 23

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, Noora Hyttinen, Emma Louise D'Ambro, Joel Thornton, and Nønne Lyng Prisle

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Final revised paper (published on 12 Dec 2018)
Supplement to the final revised paper
Preprint (discussion started on 18 Sep 2018)
Supplement to the preprint

Interactive discussion

Status: closed

AC: Author comment | RC: Referee comment | SC: Short comment | EC: Editor comment

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- Supplement

RC1: 'Review', Anonymous Referee #1, 28 Sep 2018
RC2: 'review for acp-2018-848', Anonymous Referee #2, 16 Oct 2018
AC1: 'response to both reviewers', Theo Kurtén, 15 Nov 2018

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

AR by Theo Kurtén on behalf of the Authors (21 Nov 2018)

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

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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.