UManSysProp is an online facility for calculating the properties of individual organic molecules, ensemble mixtures and aerosol particles. Built using open source chemical informatics, and currently hosted at the University of Manchester, the facilities are provided here via:
- CCN activation potential [Inorganic systems]
- CCN activation potential [Mixed Organic/Inorganic systems]
- CCN activation potential [Organic systems]
- Equilibrium absorptive partitioning calculations [with inorganic core]
- Equilibrium absorptive partitioning calculations [no inorganic core]
- Activity coefficients in liquids [Mixed Organic/Inorganic systems]
- Activity coefficients in liquids [Mixed Organic systems]
- Critical properties of organic compounds
- Hygroscopic growth factors [Inorganic systems]
- Hygroscopic growth factors [Mixed Organic/Inorganic systems]
- Hygroscopic growth factors [Organic systems]
- Sub-cooled density of organic compounds
- Pure component vapour pressures of organic compounds
The site is academically managed and developed by Dr David Topping. If you use predictions or developments from our facility, either via the web portal or source code, we request you reference the UManSysProp paper, which can be found here.
- 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.
Rather than automatically choosing a technique for each calculation, users have the option to select from a wide range of peer reviewed methods. The relevant literature for each method is listed in the 'bibiliography' section of this site. Where appropriate, users are provided with a brief summary on the applicability of individual techniques. Input is currently based on the SMILES string convention and users have the option to use a text based entry system, select pre-defined compounds or perform batch simulations with a file upload system.