Neighbor effects on the group contribution method: infinite dilution activity coefficients of binary systems containing primary amines and alcohols

Pividal, Katherine A.; Sandler, Stanley I.

doi:10.1021/je00059a018

Cited by 27 publications

(13 citation statements)

References 5 publications

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“…Modeling of water absorption by atmospheric organic aerosol is extremely difficult due to the complexity of the organic chemical composition confounded by the lack of thermodynamic data and models applicable to organic compounds of various structures and their mixtures. Several attempts have been made to use semiempirical models to predict water absorption by organics using information on the functional organic groups [ Ansari and Pandis , 2000; Clegg et al , 2001; Griffin et al , 2003; Ming and Russell , 2002; Pividal and Sandler , 1990]. Unfortunately, no information on functional groups of organic compounds in ambient aerosol is available in our study.…”

Section: Resultsmentioning

confidence: 99%

Water content of ambient aerosol during the Pittsburgh Air Quality Study

Khlystov

2005

J. Geophys. Res.

101

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[1] The aerosol water content and volumetric growth factors of fine particulate matter were measured during July-August 2001 and January-June 2002 in an urban park about 6 km from downtown Pittsburgh, Pennsylvania. Most of the aerosol during the study was transported to the region from other areas, and its composition and concentration were characteristic of the regional particulate matter in the northeastern United States. During the summer months the ambient aerosol practically always contained water even when the relative humidity (RH) was as low as 30%. In contrast, during the winter the aerosol was dry below 60% RH. The spring months were characterized by a transitional behavior between these two states. The observed seasonal behavior can be explained by the aerosol acidity. The summer aerosol was acidic and retained water at low RH. The winter aerosol was neutral and became wet when the relative humidity reached the deliquescence point of ammonium nitrate. The observations during July 2001 were compared with the predictions of the thermodynamic Gibbs Free Energy Minimization (GFEMN) model and the aerosol inorganics model (AIM), neglecting the organic aerosol contribution to water absorption. The models under-predicted water concentrations by about 35%, but no clear correlation between organic mass and the excess water was observed. On average, the contribution of the organics to water absorption appeared to be higher during the afternoon hours and when the aerosol was presumably more oxidized.

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Section: Resultsmentioning

confidence: 99%

Water content of ambient aerosol during the Pittsburgh Air Quality Study

Khlystov

2005

J. Geophys. Res.

101

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“…The measurement data available in the literature for systems with alcohols and amines with cycloaliphatic structures are listed in Table . For the system CHA + methanol, enthalpies of mixing at 298.15 K for the whole concentration range are available from Mato and Berrueta and VLE data at atmospheric pressure from Kato et al The only data set with activity coefficients at infinite dilution was published for the system CHA + pentanol by Pividal and Sandler . Isobaric VLE data for the systems CHA with the primary alcohols ethanol, propanol, or butanol were published by a Kato et al and Zlacky et al Isobaric VLE data for the system CHA + 2-propanol were published by Kato et al For the system CHA + cyclohexanol (CHOH), isobaric VLE data were published by Zharikov et al and Novak et al and isothermal VLE data by Mörke et al…”

Section: Methodsmentioning

confidence: 99%

“…20 and VLE data at atmospheric pressure from Kato et al 21 The only data set with activity coefficients at infinite dilution was published for the system CHA + pentanol by Pividal and Sandler. 22 Isobaric VLE data for the systems CHA with the primary alcohols ethanol, propanol, or butanol were published by a Kato et al 21 and Zlacky et al 23 Isobaric VLE data for the system CHA + 2-propanol were published by Kato et al 21 For the system CHA + cyclohexanol (CHOH), isobaric VLE data were published by Zharikov et al 24 and Novak et al 25 and isothermal VLE data by Morke et al 26 It becomes obvious that data are almost exclusively available with short-chain linear alcohols or with CHOH. Other cycloaliphatic amines than CHA were not used.…”

Section: Introductionmentioning

confidence: 99%

Modified UNIFAC (Dortmund) Parameters for the Interaction between the Amino Group at Cycloaliphatic Hydrocarbon and the Hydroxyl Group

Klauck

Richter

Hähnel

et al. 2019

Ind. Eng. Chem. Res.

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Modified UNIFAC (Dortmund) parameters for the interactions of the amino group at cycloaliphatic hydrocarbon with the hydroxyl group or the methanol group were determined by means of literature and our own experimental data. The vapor–liquid equilibria of the three binary systems cyclohexylamine + 2-butanol, cyclohexylamine + 2-methyl-2-butanol, and cyclohexylamine + 1-hexanol were measured isothermally with the dynamic method. The predictions of phase equilibrium data using the new parameter set for the amino group at cycloaliphatic hydrocarbon are compared to the predictions using the amino group at aliphatic hydrocarbon. The improvement of the description of experimental data is shown for binary and ternary systems.

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“…At low pressures, the fugacity of component i in a binary liquid mixture can be expressed by the relationships ft = ypfl (i) = Hij/Pt which, for a binary mixture, gives (6) = H1i2/P! (7) 72 -H2ii/P| (8) According to Pierotti (1976) and to Geller et al (1976) where 17 is the molar volume of the solvent.…”

Section: Thermodynamic Frameworkmentioning

confidence: 99%

“…0 Units: a, cm3 x 1024; t/k, K; , Á; µ, D. AAPD, average absolute percent deviation on second virial coefficient data. 6 All components with µ < 1 were considered nonpolar and µ was set to 0.…”

Section: Thermodynamic Frameworkmentioning

confidence: 99%