Journal cover Journal topic
Geoscientific Model Development An interactive open-access journal of the European Geosciences Union
Geosci. Model Dev., 9, 899-914, 2016
http://www.geosci-model-dev.net/9/899/2016/
doi:10.5194/gmd-9-899-2016
© Author(s) 2016. This work is distributed
under the Creative Commons Attribution 3.0 License.
Model description paper
01 Mar 2016
UManSysProp v1.0: an online and open-source facility for molecular property prediction and atmospheric aerosol calculations
David Topping1,2, Mark Barley2, Michael K. Bane3, Nicholas Higham4, Bernard Aumont5, Nicholas Dingle6, and Gordon McFiggans2 1National Centre for Atmospheric Science, Manchester, M13 9PL, UK
2Centre for Atmospheric Science, University of Manchester, Manchester, M13 9PL, UK
3High End Compute, Manchester, M13 9PL, UK
4School of Mathematics, University of Manchester, Manchester, M13 9PL, UK
5LISA, UMR CNRS 7583, Universite Paris Est Creteil et Universite Paris Diderot, Creteil, France
6Numerical Algorithms Group (NAG), Ltd Peter House Oxford Street, Manchester, M1 5AN, UK
Abstract. In this paper we describe the development and application of a new web-based 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 (cloud condensation nuclei) activation potential of mixed inorganic–organic aerosol particles; and absorptive partitioning calculations with/without a treatment of non-ideality. The aim of this new facility is to provide a single point of reference for all properties relevant to atmospheric aerosol that have been checked for applicability to atmospheric compounds where possible. The group contribution approach allows users to upload molecular information in the form of SMILES (Simplified Molecular Input Line Entry System) strings and UManSysProp will automatically extract the relevant information for calculations. Built using open-source chemical informatics, and hosted at the University of Manchester, the facilities are provided via a browser and device-friendly web interface, or can be accessed using the user's own code via a JSON API (application program interface). We also provide the source code for all predictive techniques provided on the site, covered by the GNU GPL (General Public License) license to encourage development of a user community. We have released this via a Github repository (doi:10.5281/zenodo.45143). In this paper we demonstrate its use with specific examples that can be simulated using the web-browser interface.

Citation: Topping, D., Barley, M., Bane, M. K., Higham, N., Aumont, B., Dingle, N., and McFiggans, G.: UManSysProp v1.0: an online and open-source facility for molecular property prediction and atmospheric aerosol calculations, Geosci. Model Dev., 9, 899-914, doi:10.5194/gmd-9-899-2016, 2016.
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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.
In this paper we describe the development and application of a new web-based and open-source...
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