Vapor-liquid equilibria by UNIFAC group contribution. 5. Revision and extension

Hansen, Henrik K.; Rasmussen, Peter; Fredenslund, Aage; Schiller, Martin; Gmehling, Juergen

doi:10.1021/ie00058a017

Cited by 888 publications

(751 citation statements)

References 8 publications

(2 reference statements)

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“…Such models include the Extended Aerosol Inorganic Model (E-AIM) (Clegg et al, 1998;Clegg and Seinfeld, 2006; available online: http://www.aim.env.uea.ac.uk/ aim/aim.php), the Aerosol Diameter Dependent Equilibrium Model (ADDEM) (Topping et al, 2005), the universal quasichemical functional group activity coefficients (UNIFAC) method (Fredenslund et al, 1975;Hansen et al, 1991), and Clegg and Wexler (2011a). b Lienhard et al (2012).…”

Section: Introductionmentioning

confidence: 99%

Hygroscopicity of organic surrogate compounds from biomass burning and their effect on the efflorescence of ammonium sulfate in mixed aerosol particles

et al. 2018

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Abstract. Hygroscopic growth factors of organic surrogate compounds representing biomass burning and mixed organic-inorganic aerosol particles exhibit variability during dehydration experiments depending on their chemical composition, which we observed using a hygroscopicity tandem differential mobility analyzer (HTDMA). We observed that levoglucosan and humic acid aerosol particles release water upon dehumidification in the range from 90 to 5 % relative humidity (RH). However, 4-Hydroxybenzoic acid aerosol particles remain in the solid state upon dehumidification and exhibit a small shrinking in size at higher RH compared to the dry size. For example, the measured growth factor of 4-hyroxybenzoic acid aerosol particles is ∼ 0.96 at 90 % RH. The measurements were accompanied by RH-dependent thermodynamic equilibrium calculations using the Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model and Extended Aerosol Inorganics Model (E-AIM), the Zdanovskii-Stokes-Robinson (ZSR) relation, and a fitted hygroscopicity expression. We observed several effects of organic components on the hygroscopicity behavior of mixtures containing ammonium sulfate (AS) in relation to the different mass fractions of organic compounds: (1) a shift of efflorescence relative humidity (ERH) of ammonium sulfate to higher RH due to the presence of 25 wt % levoglucosan in the mixture. (2) There is a distinct efflorescence transition at 25 % RH for mixtures consisting of 25 wt % of 4-hydroxybenzoic acid compared to the ERH at 35 % for organic-free AS particles.(3) There is indication for a liquid-to-solid phase transition of 4-hydroxybenzoic acid in the mixed particles during dehydration. (4) A humic acid component shows no significant effect on the efflorescence of AS in mixed aerosol particles. In addition, consideration of a composition-dependent degree of dissolution of crystallization AS (solid-liquid equilibrium) in the AIOMFAC and E-AIM models leads to a relatively good agreement between models and observed growth factors, as well as ERH of AS in the mixed system. The use of the ZSR relation leads to good agreement with measured diameter growth factors of aerosol particles containing humic acid and ammonium sulfate. Lastly, two distinct mixtures of organic surrogate compounds, including levoglucosan, 4-hydroxybenzoic acid, and humic acid, were used to represent the average water-soluble organic carbon (WSOC) fractions observed during the wet and dry seasons in the central Amazon Basin. A comparison of the organic fraction's hygroscopicity parameter for the simple mixtures, e.g., κ ≈ 0.12 to 0.15 for the wet-season mixture in the 90 to 40 % RH range, shows good agreement with field data for the wet season in the Amazon Basin (WSOC κ ≈ 0.14 ± 0.06 at 90 % RH). This suggests that laboratory-generated mixtures containing organic surrogate compounds and ammonium sulfate can be used to mimic, in a simplified manner, the chemical composition of ambient aerosols from the Amazon Basin for the purpose of RH-de...

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Section: Introductionmentioning

confidence: 99%

Hygroscopicity of organic surrogate compounds from biomass burning and their effect on the efflorescence of ammonium sulfate in mixed aerosol particles

et al. 2018

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“…‡Modified (Larsen et al, 1987) and gas-solvent group (Dahl et al, 1991) UNIFAC tables have been used. #Original UNIFAC tables have been used (Hansen et al, 1991).…”

Section: Results and Final Remarksmentioning

confidence: 99%

“…Representation of phase equilibria and densities for complex systems using a van der Waals volume translated equation of state with a UNIFAC mixing rule. Ingeniería e Investigación, 34(3), 26-30. have been used according to the system studied, i.e., original (Hansen et al, 1991), modified (Larsen et al, 1987) and gas-solvent group (Dahl et al, 1991).…”

mentioning

confidence: 99%

Representation of phase equilibria and densities for complex systems using a van der Waals volume translated equation of state with a UNIFAC mixing rule

Chiavone‐Filho¹,

Foletto²,

Terron³

2014

ing.inv.

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“…Table 4 Molecular weight, equilibrium angels, bending force constants and torsion potential parameters Molecular weight (g/mol) CH 3 15.030 [51] No bonded van der Waals interactions between united atoms belonging to the same molecule and separated by more than three chemical bonds are also included and modeled by LJ centers of force.…”

Section: Intramolecular Interactionsmentioning

confidence: 99%

“…This is a serious drawback knowing that just a few tens of thousand phase equilibrium data are recorded in the literature for more than 15 millions of compounds referenced in the Chemical Abstract. Macroscopic predictive thermodynamic models based on chemical group contributions have been proposed [3,4]. However, their accuracy is unequal unless many subgroups are defined and complexity of use increases [5].…”

Section: Introductionmentioning

confidence: 99%

Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model

et al. 2008

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Vapor-liquid equilibria by UNIFAC group contribution. 5. Revision and extension

Cited by 888 publications

References 8 publications

Hygroscopicity of organic surrogate compounds from biomass burning and their effect on the efflorescence of ammonium sulfate in mixed aerosol particles

Hygroscopicity of organic surrogate compounds from biomass burning and their effect on the efflorescence of ammonium sulfate in mixed aerosol particles

Representation of phase equilibria and densities for complex systems using a van der Waals volume translated equation of state with a UNIFAC mixing rule

Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model

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