Articles | Volume 9, issue 2
Geosci. Model Dev., 9, 899–914, 2016
https://doi.org/10.5194/gmd-9-899-2016
Geosci. Model Dev., 9, 899–914, 2016
https://doi.org/10.5194/gmd-9-899-2016

Model description paper 01 Mar 2016

Model description paper | 01 Mar 2016

UManSysProp v1.0: an online and open-source facility for molecular property prediction and atmospheric aerosol calculations

David Topping et al.

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Aumont, B., Szopa, S., and Madronich, S.: Modelling the evolution of organic carbon during its gas-phase tropospheric oxidation: development of an explicit model based on a self generating approach, Atmos. Chem. Phys., 5, 2497–2517, https://doi.org/10.5194/acp-5-2497-2005, 2005.
Barley, M., Topping, D. O., Jenkin, M. E., and McFiggans, G.: Sensitivities of the absorptive partitioning model of secondary organic aerosol formation to the inclusion of water, Atmos. Chem. Phys., 9, 2919–2932, https://doi.org/10.5194/acp-9-2919-2009, 2009.
Barley, M. H., Topping, D., Lowe, D., Utembe, S., and McFiggans, G.: The sensitivity of secondary organic aerosol (SOA) component partitioning to the predictions of component properties – Part 3: Investigation of condensed compounds generated by a near-explicit model of VOC oxidation, Atmos. Chem. Phys., 11, 13145–13159, https://doi.org/10.5194/acp-11-13145-2011, 2011.
Barley, M. H., Topping, D. O., and McFiggans, G.: Critical Assessment of Liquid Density Estimation Methods for Multifunctional Organic Compounds and Their Use in Atmospheric Science, J. Phys. Chem. A, 117, 3428–3441, 2013.
Bas, G. L.: The Molecular Volume of Liquid Chemical Compounds, Longmans, New York, NY, USA, 1915.
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In this paper we describe the development and application of a new web-based and open-source facility, UManSysProp (http://umansysprop .seaes.manchester.ac.uk), for automating predictions of molecular and atmospheric aerosol properties. Current facilities include pure component vapour pressures, critical properties, and sub-cooled densities of organic molecules; activity coefficient predictions for mixed inorganic-organic liquid systems; hygroscopic growth factors and CCN activation potential.