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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Cited
44 citations as recorded by crossref.
- Complexity of Measuring and Representing the Hygroscopicity of Mixed Component Aerosol A. Marsh et al. 10.1021/acs.jpca.8b11623
- STRAPS v1.0: evaluating a methodology for predicting electron impact ionisation mass spectra for the aerosol mass spectrometer D. Topping et al. 10.5194/gmd-10-2365-2017
- Neighbourhood-scale dispersion of traffic-induced ultrafine particles in central London: WRF large eddy simulations J. Zhong et al. 10.1016/j.envpol.2020.115223
- Weighing picogram aerosol droplets with an optical balance O. Reich et al. 10.1038/s42005-020-00496-x
- PyBox: An automated box-model generator for atmospheric chemistry and aerosol simulations. D. Topping et al. 10.21105/joss.00755
- 100 Years of Progress in Cloud Physics, Aerosols, and Aerosol Chemistry Research S. Kreidenweis et al. 10.1175/AMSMONOGRAPHS-D-18-0024.1
- Coupling of organic and inorganic aerosol systems and the effect on gas–particle partitioning in the southeastern US H. Pye et al. 10.5194/acp-18-357-2018
- Assessing Human Exposure to SVOCs in Materials, Products, and Articles: A Modular Mechanistic Framework C. Eichler et al. 10.1021/acs.est.0c02329
- Modelling studies of HOMs and their contributions to new particle formation and growth: comparison of boreal forest in Finland and a polluted environment in China X. Qi et al. 10.5194/acp-18-11779-2018
- Gas-to-particle partitioning of major biogenic oxidation products: a study on freshly formed and aged biogenic SOA G. Gkatzelis et al. 10.5194/acp-18-12969-2018
- Behaviour of traffic emitted semi-volatile and intermediate volatility organic compounds within the urban atmosphere R. Xu et al. 10.1016/j.scitotenv.2020.137470
- Compositional evolution of particle-phase reaction products and water in the heterogeneous OH oxidation of model aqueous organic aerosols M. Chim et al. 10.5194/acp-17-14415-2017
- The influence of particle composition upon the evolution of urban ultrafine diesel particles on the neighbourhood scale I. Nikolova et al. 10.5194/acp-18-17143-2018
- Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model S. Müller 10.1186/s13321-019-0382-3
- Measurements and Predictions of Binary Component Aerosol Particle Viscosity Y. Song et al. 10.1021/acs.jpca.6b07835
- Aerosol Properties Observed in the Subtropical North Pacific Boundary Layer T. Royalty et al. 10.1002/2017JD026897
- Single-particle experiments measuring humidity and inorganic salt effects on gas-particle partitioning of butenedial A. Birdsall et al. 10.5194/acp-19-14195-2019
- Hygroscopic behavior of inorganic–organic aerosol systems including ammonium sulfate, dicarboxylic acids, and oligomer H. Bouzidi et al. 10.1016/j.atmosenv.2020.117481
- Technical Note: Development of chemoinformatic tools to enumerate functional groups in molecules for organic aerosol characterization G. Ruggeri & S. Takahama 10.5194/acp-16-4401-2016
- Revising the hygroscopicity of inorganic sea salt particles P. Zieger et al. 10.1038/ncomms15883
- Isoprene-derived secondary organic aerosol in the global aerosol–chemistry–climate model ECHAM6.3.0–HAM2.3–MOZ1.0 S. Stadtler et al. 10.5194/gmd-11-3235-2018
- Ambient observations of dimers from terpene oxidation in the gas phase: Implications for new particle formation and growth C. Mohr et al. 10.1002/2017GL072718
- Aerosol mass yields of selected biogenic volatile organic compounds – a theoretical study with nearly explicit gas-phase chemistry C. Xavier et al. 10.5194/acp-19-13741-2019
- On the implications of aerosol liquid water and phase separation for organic aerosol mass H. Pye et al. 10.5194/acp-17-343-2017
- Reconciling atmospheric water uptake by hydrate forming salts B. Rosati et al. 10.1039/D0EM00179A
- Diffusivity measurements of volatile organics in levitated viscous aerosol particles S. Bastelberger et al. 10.5194/acp-17-8453-2017
- Influence of Arctic Microlayers and Algal Cultures on Sea Spray Hygroscopicity and the Possible Implications for Mixed‐Phase Clouds S. Christiansen et al. 10.1029/2020JD032808
- Model–measurement comparison of functional group abundance in <i>α</i>-pinene and 1,3,5-trimethylbenzene secondary organic aerosol formation G. Ruggeri et al. 10.5194/acp-16-8729-2016
- Reaction of Perfluorooctanoic Acid with Criegee Intermediates and Implications for the Atmospheric Fate of Perfluorocarboxylic Acids C. Taatjes et al. 10.1021/acs.est.8b05073
- Establishing the impact of model surfactants on cloud condensation nuclei activity of sea spray aerosol mimics S. Forestieri et al. 10.5194/acp-18-10985-2018
- Anthropogenic enhancements to production of highly oxygenated molecules from autoxidation H. Pye et al. 10.1073/pnas.1810774116
- Diesel exhaust nanoparticles and their behaviour in the atmosphere R. Harrison et al. 10.1098/rspa.2018.0492
- Hygroscopicity of amino acids and their effect on the water uptake of ammonium sulfate in the mixed aerosol particles Q. Luo et al. 10.1016/j.scitotenv.2020.139318
- Comparison of Methods for Predicting the Compositional Dependence of the Density and Refractive Index of Organic–Aqueous Aerosols C. Cai et al. 10.1021/acs.jpca.6b05986
- Traffic-induced multicomponent ultrafine particle microphysics in the WRF v3.6.1 large eddy simulation model: General behaviour from idealised scenarios at the neighbourhood-scale J. Zhong et al. 10.1016/j.atmosenv.2019.117213
- A predictive group-contribution model for the viscosity of aqueous organic aerosol N. Gervasi et al. 10.5194/acp-20-2987-2020
- Characterising the evaporation kinetics of water and semi-volatile organic compounds from viscous multicomponent organic aerosol particles S. Ingram et al. 10.1039/C7CP05172G
- A Near-Explicit Mechanistic Evaluation of Isoprene Photochemical Secondary Organic Aerosol Formation and Evolution: Simulations of Multiple Chamber Experiments with and without Added NOx J. Thornton et al. 10.1021/acsearthspacechem.0c00118
- A reference data set for validating vapor pressure measurement techniques: homologous series of polyethylene glycols U. Krieger et al. 10.5194/amt-11-49-2018
- Phase State and Saturation Vapor Pressure of Submicron Particles of meso-Erythritol at Ambient Conditions E. Emanuelsson et al. 10.1021/acs.jpca.6b04349
- Influence of organic compound functionality on aerosol hygroscopicity: dicarboxylic acids, alkyl-substituents, sugars and amino acids A. Marsh et al. 10.5194/acp-17-5583-2017
- New Approach Combining Molecular Fingerprints and Machine Learning to Estimate Relative Ionization Efficiency in Electrospray Ionization A. Mayhew et al. 10.1021/acsomega.0c00732
- Modeling the role of highly oxidized multifunctional organic molecules for the growth of new particles over the boreal forest region E. Öström et al. 10.5194/acp-17-8887-2017
- Experimental vapour pressures of eight n-alkanes (C17, C18, C20, C22, C24, C26, C28 and C31) measured at ambient temperatures M. Alam et al. 10.1016/j.atmosenv.2019.06.025
44 citations as recorded by crossref.
- Complexity of Measuring and Representing the Hygroscopicity of Mixed Component Aerosol A. Marsh et al. 10.1021/acs.jpca.8b11623
- STRAPS v1.0: evaluating a methodology for predicting electron impact ionisation mass spectra for the aerosol mass spectrometer D. Topping et al. 10.5194/gmd-10-2365-2017
- Neighbourhood-scale dispersion of traffic-induced ultrafine particles in central London: WRF large eddy simulations J. Zhong et al. 10.1016/j.envpol.2020.115223
- Weighing picogram aerosol droplets with an optical balance O. Reich et al. 10.1038/s42005-020-00496-x
- PyBox: An automated box-model generator for atmospheric chemistry and aerosol simulations. D. Topping et al. 10.21105/joss.00755
- 100 Years of Progress in Cloud Physics, Aerosols, and Aerosol Chemistry Research S. Kreidenweis et al. 10.1175/AMSMONOGRAPHS-D-18-0024.1
- Coupling of organic and inorganic aerosol systems and the effect on gas–particle partitioning in the southeastern US H. Pye et al. 10.5194/acp-18-357-2018
- Assessing Human Exposure to SVOCs in Materials, Products, and Articles: A Modular Mechanistic Framework C. Eichler et al. 10.1021/acs.est.0c02329
- Modelling studies of HOMs and their contributions to new particle formation and growth: comparison of boreal forest in Finland and a polluted environment in China X. Qi et al. 10.5194/acp-18-11779-2018
- Gas-to-particle partitioning of major biogenic oxidation products: a study on freshly formed and aged biogenic SOA G. Gkatzelis et al. 10.5194/acp-18-12969-2018
- Behaviour of traffic emitted semi-volatile and intermediate volatility organic compounds within the urban atmosphere R. Xu et al. 10.1016/j.scitotenv.2020.137470
- Compositional evolution of particle-phase reaction products and water in the heterogeneous OH oxidation of model aqueous organic aerosols M. Chim et al. 10.5194/acp-17-14415-2017
- The influence of particle composition upon the evolution of urban ultrafine diesel particles on the neighbourhood scale I. Nikolova et al. 10.5194/acp-18-17143-2018
- Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model S. Müller 10.1186/s13321-019-0382-3
- Measurements and Predictions of Binary Component Aerosol Particle Viscosity Y. Song et al. 10.1021/acs.jpca.6b07835
- Aerosol Properties Observed in the Subtropical North Pacific Boundary Layer T. Royalty et al. 10.1002/2017JD026897
- Single-particle experiments measuring humidity and inorganic salt effects on gas-particle partitioning of butenedial A. Birdsall et al. 10.5194/acp-19-14195-2019
- Hygroscopic behavior of inorganic–organic aerosol systems including ammonium sulfate, dicarboxylic acids, and oligomer H. Bouzidi et al. 10.1016/j.atmosenv.2020.117481
- Technical Note: Development of chemoinformatic tools to enumerate functional groups in molecules for organic aerosol characterization G. Ruggeri & S. Takahama 10.5194/acp-16-4401-2016
- Revising the hygroscopicity of inorganic sea salt particles P. Zieger et al. 10.1038/ncomms15883
- Isoprene-derived secondary organic aerosol in the global aerosol–chemistry–climate model ECHAM6.3.0–HAM2.3–MOZ1.0 S. Stadtler et al. 10.5194/gmd-11-3235-2018
- Ambient observations of dimers from terpene oxidation in the gas phase: Implications for new particle formation and growth C. Mohr et al. 10.1002/2017GL072718
- Aerosol mass yields of selected biogenic volatile organic compounds – a theoretical study with nearly explicit gas-phase chemistry C. Xavier et al. 10.5194/acp-19-13741-2019
- On the implications of aerosol liquid water and phase separation for organic aerosol mass H. Pye et al. 10.5194/acp-17-343-2017
- Reconciling atmospheric water uptake by hydrate forming salts B. Rosati et al. 10.1039/D0EM00179A
- Diffusivity measurements of volatile organics in levitated viscous aerosol particles S. Bastelberger et al. 10.5194/acp-17-8453-2017
- Influence of Arctic Microlayers and Algal Cultures on Sea Spray Hygroscopicity and the Possible Implications for Mixed‐Phase Clouds S. Christiansen et al. 10.1029/2020JD032808
- Model–measurement comparison of functional group abundance in <i>α</i>-pinene and 1,3,5-trimethylbenzene secondary organic aerosol formation G. Ruggeri et al. 10.5194/acp-16-8729-2016
- Reaction of Perfluorooctanoic Acid with Criegee Intermediates and Implications for the Atmospheric Fate of Perfluorocarboxylic Acids C. Taatjes et al. 10.1021/acs.est.8b05073
- Establishing the impact of model surfactants on cloud condensation nuclei activity of sea spray aerosol mimics S. Forestieri et al. 10.5194/acp-18-10985-2018
- Anthropogenic enhancements to production of highly oxygenated molecules from autoxidation H. Pye et al. 10.1073/pnas.1810774116
- Diesel exhaust nanoparticles and their behaviour in the atmosphere R. Harrison et al. 10.1098/rspa.2018.0492
- Hygroscopicity of amino acids and their effect on the water uptake of ammonium sulfate in the mixed aerosol particles Q. Luo et al. 10.1016/j.scitotenv.2020.139318
- Comparison of Methods for Predicting the Compositional Dependence of the Density and Refractive Index of Organic–Aqueous Aerosols C. Cai et al. 10.1021/acs.jpca.6b05986
- Traffic-induced multicomponent ultrafine particle microphysics in the WRF v3.6.1 large eddy simulation model: General behaviour from idealised scenarios at the neighbourhood-scale J. Zhong et al. 10.1016/j.atmosenv.2019.117213
- A predictive group-contribution model for the viscosity of aqueous organic aerosol N. Gervasi et al. 10.5194/acp-20-2987-2020
- Characterising the evaporation kinetics of water and semi-volatile organic compounds from viscous multicomponent organic aerosol particles S. Ingram et al. 10.1039/C7CP05172G
- A Near-Explicit Mechanistic Evaluation of Isoprene Photochemical Secondary Organic Aerosol Formation and Evolution: Simulations of Multiple Chamber Experiments with and without Added NOx J. Thornton et al. 10.1021/acsearthspacechem.0c00118
- A reference data set for validating vapor pressure measurement techniques: homologous series of polyethylene glycols U. Krieger et al. 10.5194/amt-11-49-2018
- Phase State and Saturation Vapor Pressure of Submicron Particles of meso-Erythritol at Ambient Conditions E. Emanuelsson et al. 10.1021/acs.jpca.6b04349
- Influence of organic compound functionality on aerosol hygroscopicity: dicarboxylic acids, alkyl-substituents, sugars and amino acids A. Marsh et al. 10.5194/acp-17-5583-2017
- New Approach Combining Molecular Fingerprints and Machine Learning to Estimate Relative Ionization Efficiency in Electrospray Ionization A. Mayhew et al. 10.1021/acsomega.0c00732
- Modeling the role of highly oxidized multifunctional organic molecules for the growth of new particles over the boreal forest region E. Öström et al. 10.5194/acp-17-8887-2017
- Experimental vapour pressures of eight n-alkanes (C17, C18, C20, C22, C24, C26, C28 and C31) measured at ambient temperatures M. Alam et al. 10.1016/j.atmosenv.2019.06.025
Latest update: 23 Jan 2021
Short summary
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...