Estimation of pure component properties

Nannoolal, Yash; Rarey, Jürgen; Ramjugernath, Deresh

doi:10.1016/j.fluid.2008.04.020

Cited by 272 publications

(176 citation statements)

References 14 publications

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“…Clegg et al compounds were more volatile than compounds expected to contribute significantly to organic aerosol particle mass in the atmosphere, they found that the vapor pressure extrapolation method of Nannoolal et al 84 and the method of Moller et al 86 compared better with experimental data than the other vapor-pressure methods studied when used with the Nannoolal et al 85 42, 46 and 81 compounds, respectively. As independent data become available against which to test the model formulations, the comparison of individual models should be repeated.…”

Section: Review Of Prior Pure Component Sensitivity Studiesmentioning

confidence: 98%

“…Methods for obtaining saturation vapor pressures by extrapolating from T b include Myrdal & Yalkowsky 83 and Nannoolal et al 84 The latter utilizes the same complex group-contribution structure as the T b estimation method of Nannoolal et al 85 A refinement of Nannoolal et al 84 was published by Moller et al, 86 featuring an additional term aimed at improving predictions for aliphatic alcohols and carboxylic acids, new size dependent groups to improve predictions for 85 includes both primary and secondary groups (>130 depending on the functionalities covered), along with group interaction terms (207 terms in total). The use of secondary groups (e.g.…”

Section: Temperature-dependent Gcms Requiring Boiling Pointmentioning

confidence: 99%

Section: Application and Assessment Of Gcms For Dicarboxylic Acidsmentioning

confidence: 99%

“…The estimated saturation vapor pressures for glutaric-, adipic-, pimelic-and suberic acid in Figure 17 81 and from the Nannoolal et al 84 vapor pressure prediction method using boiling points estimated with the Joback & Reid method. 91 Saturation vapor pressures for dicarboxylic acids with > C 6 were under predicted using the methods by Nannoolal et al 84 and Joback & Reid. 91 The EVAPORATION method 81 showed the best agreement with measurements; however, the model was developed using many of the same compounds, thus this measurement to model comparison does not satisfactorily test the predictive capability of this estimation method.…”

Section: Application and Assessment Of Gcms For Dicarboxylic Acidsmentioning

confidence: 99%

See 3 more Smart Citations

Saturation Vapor Pressures and Transition Enthalpies of Low-Volatility Organic Molecules of Atmospheric Relevance: From Dicarboxylic Acids to Complex Mixtures

Bilde

Barsanti

Booth³

et al. 2015

Chem. Rev.

214

307

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Introduction 4116 2. Theoretical Background and Framework for Atmospheric Aerosols 4117 2.1. Saturation Vapor Pressures 4117 2.2. Vapor−Liquid or Vapor−Solid Equilibria over Mixed Solutions 4118 2.3. Equilibria over Curved Surfaces 4118 2.4. Dynamic Evaporation and Condensation from and to an Aerosol Particle 4119 2.5. Ambient Partitioning 4120 3. Experimental Methods 4120 3.1. Knudsen-Cell-Based Methods 4121 3.1.1. Knudsen Mass Loss Methods 4121 3.

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Section: Review Of Prior Pure Component Sensitivity Studiesmentioning

confidence: 98%

Section: Temperature-dependent Gcms Requiring Boiling Pointmentioning

confidence: 99%

Section: Application and Assessment Of Gcms For Dicarboxylic Acidsmentioning

confidence: 99%

Section: Application and Assessment Of Gcms For Dicarboxylic Acidsmentioning

confidence: 99%

See 2 more Smart Citations

Saturation Vapor Pressures and Transition Enthalpies of Low-Volatility Organic Molecules of Atmospheric Relevance: From Dicarboxylic Acids to Complex Mixtures

Bilde

Barsanti

Booth³

et al. 2015

Chem. Rev.

214

307

View full text Add to dashboard Cite

show abstract

“…The pure liquid saturation vapor pressures of the 153 most important oxidation products (the non-radicals that contribute to particle growth in the condensation scheme) are estimated using a group contribution method described by Nannoolal et al (2008). In the first oxidation step, α-pinene can react with ozone and the two radicals OH and NO 3 .…”

Section: MCMmentioning

confidence: 99%

Biogenic SOA formation through gas-phase oxidation and gas-to-particle partitioning – a comparison between process models of varying complexity

et al. 2014

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Abstract. Biogenic volatile organic compounds (BVOCs) emitted by vegetation play an important role for aerosol mass loadings since the oxidation products of these compounds can take part in the formation and growth of secondary organic aerosols (SOA). The concentrations and properties of BVOCs and their oxidation products in the atmosphere are poorly characterized, which leads to high uncertainties in modeled SOA mass and properties. In this study, the formation of SOA has been modeled along an air-mass trajectory over northern European boreal forest using two aerosol dynamics box models where the prediction of the condensable organics from the gas-phase oxidation of BVOC is handled with schemes of varying complexity. The use of box model simulations along an air-mass trajectory allows us to compare, under atmospheric relevant conditions, different model parameterizations and their effect on SOA formation. The result of the study shows that the modeled mass concentration of SOA is highly dependent on the organic oxidation scheme used to predict oxidation products. A near-explicit treatment of organic gas-phase oxidation (Master Chemical Mechanism version 3.2) was compared to oxidation schemes that use the volatility basis set (VBS) approach. The resulting SOA mass modeled with different VBS schemes varies by a factor of about 7 depending on how the first-generation oxidation products are parameterized and how they subsequently age (e.g., how fast the gas-phase oxidation products react with the OH radical, how they respond to temperature changes, and if they are allowed to fragment during the aging process). Since the VBS approach is frequently used in regional and global climate models due to its relatively simple treatment of the oxidation products compared to near-explicit oxidation schemes, a better understanding of the above-mentioned processes is needed. Based on the results of this study, fragmentation should be included in order to obtain a realistic SOA formation. Furthermore, compared to the most commonly used VBS schemes, the near-explicit method produces less -but more oxidized -SOA.

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Volatility dependence of Henry's law constants of condensable organics: Application to estimate depositional loss of secondary organic aerosols

Hodzic

Aumont

Knote

et al. 2014

Geophysical Research Letters

128

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The water solubility of oxidation intermediates of volatile organic compounds that can condense to form secondary organic aerosol (SOA) is largely unconstrained in current chemistry-climate models. We apply the Generator of Explicit Chemistry and Kinetics of Organics in the Atmosphere to calculate Henry's law constants for these intermediate species. Results show a strong negative correlation between Henry's law constants and saturation vapor pressures. Details depend on precursor species, extent of photochemical processing, and NO x levels. Henry's law constants as a function of volatility are made available over a wide range of vapor pressures for use in 3-D models. In an application using the Weather Research and Forecasting model coupled with Chemistry (WRF-Chem) over the U.S. in summer, we find that dry (and wet) deposition of condensable organic vapors leads to major reductions in SOA, decreasing surface concentrations by~50% (10%) for biogenic and 40% (6%) for short chain anthropogenic precursors under the considered volatility conditions.

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Estimation of pure component properties

Cited by 272 publications

References 14 publications

Saturation Vapor Pressures and Transition Enthalpies of Low-Volatility Organic Molecules of Atmospheric Relevance: From Dicarboxylic Acids to Complex Mixtures

Saturation Vapor Pressures and Transition Enthalpies of Low-Volatility Organic Molecules of Atmospheric Relevance: From Dicarboxylic Acids to Complex Mixtures

Biogenic SOA formation through gas-phase oxidation and gas-to-particle partitioning – a comparison between process models of varying complexity

Volatility dependence of Henry's law constants of condensable organics: Application to estimate depositional loss of secondary organic aerosols

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