Abstract
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.
Highlights
The many thousands of individual aerosol components ensure that explicit manual calculation of properties that influence their environmental impacts is laborious and timeconsuming
If you want to access UMansSysProp without using a web-browser, we provide a programmer friendly JSON API that enables you to call our suite of tools from your own code
This is described in detail on our ReadTheDocs.org web page with an example provided in Appendix A
Summary
The many thousands of individual aerosol components ensure that explicit manual calculation of properties that influence their environmental impacts is laborious and timeconsuming. It can be difficult to establish what factors are responsible for the outcome of a model prediction This is true when the number of components might be high in, for example, SOA (secondary organic aerosol) mass partitioning simulations. 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 with associated K(kappa)–Köhler values (Kreidenweis et al, 2005); and absorptive partitioning calculations with/without a treatment of non-ideality. We 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 https://github.com/loftytopping/ UManSysProp_public.git, which has an associated DOI for the exact model version given in this paper as provided by the Zenodo service (doi:10.5281/zenodo.45143)
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