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Kildgaard JV, Mikkelsen KV, Bilde M, et al. Hydration of Atmospheric Molecular Clusters II: Organic Acid-Water Clusters. J Phys Chem A. 2018;122(43):8549-8556doi: 10.1021/acs.jpca.8b07713.
Kildgaard, J. V., Mikkelsen, K. V., Bilde, M., & Elm, J. (2018). Hydration of Atmospheric Molecular Clusters II: Organic Acid-Water Clusters. The journal of physical chemistry. A, 122(43), 8549-8556. https://doi.org/10.1021/acs.jpca.8b07713
Kildgaard, Jens Vive, et al. "Hydration of Atmospheric Molecular Clusters II: Organic Acid-Water Clusters." The journal of physical chemistry. A vol. 122,43 (2018): 8549-8556. doi: https://doi.org/10.1021/acs.jpca.8b07713
Kildgaard JV, Mikkelsen KV, Bilde M, Elm J. Hydration of Atmospheric Molecular Clusters II: Organic Acid-Water Clusters. J Phys Chem A. 2018 Nov 01;122(43):8549-8556. doi: 10.1021/acs.jpca.8b07713. Epub 2018 Oct 24. PMID: 30351100.
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J Phys Chem A. 2018 Nov 01;122(43):8549-8556. doi: 10.1021/acs.jpca.8b07713. Epub 2018 Oct 24.

Hydration of Atmospheric Molecular Clusters II: Organic Acid-Water Clusters.

The journal of physical chemistry. A

Jens Vive Kildgaard, Kurt V Mikkelsen, Merete Bilde, Jonas Elm

Affiliations

  1. Department of Energy Conversion and Storage , DTU Energy , 2800 Kgs. Lyngby , Denmark.
  2. Department of Chemistry , University of Copenhagen , 2100 Copenhagen , Denmark.
  3. Department of Chemistry and iClimate , Aarhus University , 8000 Aarhus , Denmark.

PMID: 30351100 DOI: 10.1021/acs.jpca.8b07713

Abstract

Using computational methods, we study the gas phase hydration of three different atmospherically relevant organic acids with up to 10 water molecules. We study a dicarboxylic acid (pinic acid) and a tricarboxylic acid (3-methyl-1,2,3-butanetricarboxylic acid (mbtca)) that are both identified as products from α-pinene oxidation reactions. We also study a 2-oxohexanediperoxy acid (ohdpa) that has been identified as a product from cyclohexene autoxidation. To sample the cluster structures, we employ our recently developed systematic hydrate sampling technique and identify a total of 551 hydrate clusters. The cluster structures and thermochemical parameters (at 298.15 K and 1 atm) are obtained at the ωB97X-D/6-31++G(d,p) level of theory, and the single point energy of the clusters have been refined using a high level DLPNO-CCSD(T)/aug-cc-pVTZ calculation. We find that all three tested organic acids interact significantly more weakly with water compared to the primary nucleation precursor sulfuric acid. Even at 100% relative humidity (298.15 K and 1 atm), we find that ohdpa remains unhydrated and only the monohydrate of pinic acid and mbtca are slightly populated (4% and 2%, respectively). From the obtained molecular structures, potential implications for the ice nucleating ability of aerosol particles is discussed.

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