Reliability Analysis of Group-Contribution Methods in Predicting Critical Temperatures of Organic Compounds

2003 ◽  
Vol 48 (2) ◽  
pp. 374-380 ◽  
Author(s):  
Xinjian Yan ◽  
Qian Dong ◽  
Xiangrong Hong
Keyword(s):  
Reliability Analysis ◽  
Organic Compounds ◽  
Group Contribution ◽  
Critical Temperatures ◽  
Group Contribution Methods

Estimating the vapor pressures of multi-functional oxygen-containing organic compounds using group contribution methods

2002 ◽  
Vol 36 (9) ◽  
pp. 1483-1498 ◽  
Author(s):  
William E Asher ◽  
James F Pankow ◽  
Garnet B Erdakos ◽  
John H Seinfeld
Keyword(s):  
Organic Compounds ◽  
Group Contribution ◽  
Vapor Pressures ◽  
Group Contribution Methods

scholarly journals Prediction of cloud condensation nuclei activity for organic compounds using functional group contribution methods

2016 ◽  
Vol 9 (1) ◽  
pp. 111-124 ◽  
Author(s):  
M. D. Petters ◽  
S. M. Kreidenweis ◽  
P. J. Ziemann
Keyword(s):  
Organic Compounds ◽  
Field Experiments ◽  
Functional Group ◽  
Cloud Condensation Nuclei ◽  
Organic Aerosol ◽  
Group Contribution ◽  
Condensation Nuclei ◽  
Aerosol Composition ◽  
Group Contribution Methods ◽  
Ccn Activity

Abstract. A wealth of recent laboratory and field experiments demonstrate that organic aerosol composition evolves with time in the atmosphere, leading to changes in the influence of the organic fraction to cloud condensation nuclei (CCN) spectra. There is a need for tools that can realistically represent the evolution of CCN activity to better predict indirect effects of organic aerosol on clouds and climate. This work describes a model to predict the CCN activity of organic compounds from functional group composition. Following previous methods in the literature, we test the ability of semi-empirical group contribution methods in Köhler theory to predict the effective hygroscopicity parameter, kappa. However, in our approach we also account for liquid–liquid phase boundaries to simulate phase-limited activation behavior. Model evaluation against a selected database of published laboratory measurements demonstrates that kappa can be predicted within a factor of 2. Simulation of homologous series is used to identify the relative effectiveness of different functional groups in increasing the CCN activity of weakly functionalized organic compounds. Hydroxyl, carboxyl, aldehyde, hydroperoxide, carbonyl, and ether moieties promote CCN activity while methylene and nitrate moieties inhibit CCN activity. The model can be incorporated into scale-bridging test beds such as the Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere (GECKO-A) to evaluate the evolution of kappa for a complex mix of organic compounds and to develop suitable parameterizations of CCN evolution for larger-scale models.

scholarly journals Prediction of cloud condensation nuclei activity for organic compounds using functional group contribution methods

2015 ◽  
Vol 8 (9) ◽  
pp. 7445-7475 ◽  
Author(s):  
M. D. Petters ◽  
S. M. Kreidenweis ◽  
P. J. Ziemann
Keyword(s):  
Organic Compounds ◽  
Field Experiments ◽  
Functional Group ◽  
Cloud Condensation Nuclei ◽  
Organic Aerosol ◽  
Group Contribution ◽  
Condensation Nuclei ◽  
Aerosol Composition ◽  
Group Contribution Methods ◽  
Ccn Activity

Abstract. A wealth of recent laboratory and field experiments demonstrate that organic aerosol composition evolves with time in the atmosphere, leading to changes in the influence of the organic fraction to cloud condensation nuclei (CCN) spectra. There is a need for tools that can realistically represent the evolution of CCN activity to better predict indirect effects of organic aerosol on clouds and climate. This work describes a model to predict the CCN activity of organic compounds from functional group composition. The model combines Köhler theory with semi-empirical group contribution methods to estimate molar volumes, activity coefficients and liquid-liquid phase boundaries to predict the effective hygroscopicity parameter, kappa. Model evaluation against a selected database of published laboratory measurements demonstrates that kappa can be predicted within a factor of two. Simulation of homologous series is used to identify the relative effectiveness of different functional groups in increasing the CCN activity of weakly functionalized organic compounds. Hydroxyl, carboxyl, aldehyde, hydroperoxide, carbonyl, and ether moieties promote CCN activity while methylene and nitrate moieties inhibit CCN activity. The model can be incorporated into scale-bridging testbeds such as the Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere to evaluate the evolution of kappa for a complex mix of organic compounds and to develop suitable parameterizations of CCN evolution for larger scale models.

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