Articles | Volume 9, issue 2
https://doi.org/10.5194/gmd-9-899-2016
© Author(s) 2016. This work is distributed under
the Creative Commons Attribution 3.0 License.
the Creative Commons Attribution 3.0 License.
https://doi.org/10.5194/gmd-9-899-2016
© Author(s) 2016. This work is distributed under
the Creative Commons Attribution 3.0 License.
the Creative Commons Attribution 3.0 License.
UManSysProp v1.0: an online and open-source facility for molecular property prediction and atmospheric aerosol calculations
David Topping
CORRESPONDING AUTHOR
National Centre for Atmospheric Science, Manchester, M13 9PL, UK
Centre for Atmospheric Science, University of Manchester, Manchester, M13 9PL, UK
Mark Barley
Centre for Atmospheric Science, University of Manchester, Manchester, M13 9PL, UK
Michael K. Bane
High End Compute, Manchester, M13 9PL, UK
Nicholas Higham
School of Mathematics, University of Manchester, Manchester, M13 9PL, UK
Bernard Aumont
LISA, UMR CNRS 7583, Universite Paris Est Creteil et Universite Paris Diderot, Creteil, France
Nicholas Dingle
Numerical Algorithms Group (NAG), Ltd Peter House Oxford Street, Manchester, M1 5AN, UK
Gordon McFiggans
Centre for Atmospheric Science, University of Manchester, Manchester, M13 9PL, UK
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69 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
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- Modelling molecular composition of SOA from toluene photo-oxidation at urban and street scales K. Sartelet et al. 10.1039/D4EA00049H
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- Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model S. Müller 10.1186/s13321-019-0382-3
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- Species-specific effect of particle viscosity and particle-phase reactions on the formation of secondary organic aerosol Z. Luo et al. 10.1016/j.scitotenv.2024.175207
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- Reconciling atmospheric water uptake by hydrate forming salts B. Rosati et al. 10.1039/D0EM00179A
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- Wall losses of oxygenated volatile organic compounds from oxidation of toluene: Effects of chamber volume and relative humidity S. Yu et al. 10.1016/j.jes.2021.09.026
- 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
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- Evolution of Sea Spray Aerosol Particle Phase State Across a Phytoplankton Bloom P. Tumminello et al. 10.1021/acsearthspacechem.1c00186
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- GENerator of reduced Organic Aerosol mechanism (GENOA v1.0): an automatic generation tool of semi-explicit mechanisms Z. Wang et al. 10.5194/gmd-15-8957-2022
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- Hygroscopic behavior of inorganic–organic aerosol systems including ammonium sulfate, dicarboxylic acids, and oligomer H. Bouzidi et al. 10.1016/j.atmosenv.2020.117481
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- Electrodynamic balance–mass spectrometry reveals impact of oxidant concentration on product composition in the ozonolysis of oleic acid M. Müller et al. 10.1039/D2CP03289A
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- 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
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69 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
- Surface tension models for binary aqueous solutions: a review and intercomparison J. Kleinheins et al. 10.1039/D3CP00322A
- 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
- Modelling molecular composition of SOA from toluene photo-oxidation at urban and street scales K. Sartelet et al. 10.1039/D4EA00049H
- 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
- Secondary Organic Aerosol (SOA) through Uptake of Isoprene Hydroxy Hydroperoxides (ISOPOOH) and its Oxidation Products P. Mettke et al. 10.1021/acsearthspacechem.2c00385
- Secondary organic aerosol formed by Euro 5 gasoline vehicle emissions: chemical composition and gas-to-particle phase partitioning E. Kostenidou et al. 10.5194/acp-24-2705-2024
- 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
- Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model S. Müller 10.1186/s13321-019-0382-3
- Chemical Reaction Networks Explain Gas Evolution Mechanisms in Mg-Ion Batteries E. Spotte-Smith et al. 10.1021/jacs.3c02222
- Species-specific effect of particle viscosity and particle-phase reactions on the formation of secondary organic aerosol Z. Luo et al. 10.1016/j.scitotenv.2024.175207
- 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
- PyCHAM (v2.1.1): a Python box model for simulating aerosol chambers S. O'Meara et al. 10.5194/gmd-14-675-2021
- Predicting gas–particle partitioning coefficients of atmospheric molecules with machine learning E. Lumiaro et al. 10.5194/acp-21-13227-2021
- Reconciling atmospheric water uptake by hydrate forming salts B. Rosati et al. 10.1039/D0EM00179A
- 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
- Wall losses of oxygenated volatile organic compounds from oxidation of toluene: Effects of chamber volume and relative humidity S. Yu et al. 10.1016/j.jes.2021.09.026
- 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
- 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
- Hygroscopicity and CCN potential of DMS-derived aerosol particles B. Rosati et al. 10.5194/acp-22-13449-2022
- Implementation of a parallel reduction algorithm in the GENerator of reduced Organic Aerosol mechanisms (GENOA v2.0): Application to multiple monoterpene aerosol precursors Z. Wang et al. 10.1016/j.jaerosci.2023.106248
- 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
- Evolution of Sea Spray Aerosol Particle Phase State Across a Phytoplankton Bloom P. Tumminello et al. 10.1021/acsearthspacechem.1c00186
- Characterising the evaporation kinetics of water and semi-volatile organic compounds from viscous multicomponent organic aerosol particles S. Ingram et al. 10.1039/C7CP05172G
- Evidence of Surface-Tension Lowering of Atmospheric Aerosols by Organics from Field Observations in an Urban Atmosphere: Relation to Particle Size and Chemical Composition T. Fan et al. 10.1021/acs.est.4c03141
- New Approach Combining Molecular Fingerprints and Machine Learning to Estimate Relative Ionization Efficiency in Electrospray Ionization A. Mayhew et al. 10.1021/acsomega.0c00732
- Daytime isoprene nitrates under changing NOx and O3 A. Mayhew et al. 10.5194/acp-23-8473-2023
- Impact of organic molecular structure on the estimation of atmospherically relevant physicochemical parameters G. Isaacman-VanWertz & B. Aumont 10.5194/acp-21-6541-2021
- Machine Learning Model to Predict Saturation Vapor Pressures of Atmospheric Aerosol Constituents N. Hyttinen et al. 10.1021/acsestair.4c00113
- Weighing picogram aerosol droplets with an optical balance O. Reich et al. 10.1038/s42005-020-00496-x
- Hygroscopicity of organic compounds as a function of organic functionality, water solubility, molecular weight, and oxidation level S. Han et al. 10.5194/acp-22-3985-2022
- GENerator of reduced Organic Aerosol mechanism (GENOA v1.0): an automatic generation tool of semi-explicit mechanisms Z. Wang et al. 10.5194/gmd-15-8957-2022
- Assessing Human Exposure to SVOCs in Materials, Products, and Articles: A Modular Mechanistic Framework C. Eichler et al. 10.1021/acs.est.0c02329
- 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
- Combined application of online FIGAERO-CIMS and offline LC-Orbitrap mass spectrometry (MS) to characterize the chemical composition of secondary organic aerosol (SOA) in smog chamber studies M. Du et al. 10.5194/amt-15-4385-2022
- 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
- A novel inlet for enriching concentrations of reactive organic gases in low sampling flows N. Panji & G. Isaacman-VanWertz 10.5194/amt-16-4319-2023
- 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
- 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
- A thermodynamic framework for bulk–surface partitioning in finite-volume mixed organic–inorganic aerosol particles and cloud droplets R. Schmedding & A. Zuend 10.5194/acp-23-7741-2023
- 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
- Electrodynamic balance–mass spectrometry reveals impact of oxidant concentration on product composition in the ozonolysis of oleic acid M. Müller et al. 10.1039/D2CP03289A
- Hygroscopic behavior of sea spray aerosols in offshore waters and open sea areas investigated with aerosol optical tweezers J. Qiu et al. 10.1016/j.atmosenv.2024.120360
- 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
- Diffusivity measurements of volatile organics in levitated viscous aerosol particles S. Bastelberger et al. 10.5194/acp-17-8453-2017
- Chemistry Across Multiple Phases (CAMP) version 1.0: an integrated multiphase chemistry model M. Dawson et al. 10.5194/gmd-15-3663-2022
- Comparison of six approaches to predicting droplet activation of surface active aerosol – Part 1: moderately surface active organics S. Vepsäläinen et al. 10.5194/acp-22-2669-2022
- 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
- Transport and chemistry of isoprene and its oxidation products in deep convective clouds R. Bardakov et al. 10.1080/16000889.2021.1979856
- 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
- A predictive group-contribution model for the viscosity of aqueous organic aerosol N. Gervasi et al. 10.5194/acp-20-2987-2020
- 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
- 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: 02 Nov 2024
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...