Organic Compounds, C1 to C57. Part 1

Dykyj, J.; Svoboda, Ján; Wilhoit, R. C.; Frenkel, Michael; Hall, Kenneth R.

doi:10.1007/10688583_3

Cited by 10 publications

(10 citation statements)

References 250 publications

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“…Here, p j is the partial pressure of component j , and p • j (T ) is the pure liquid component saturation vapour pressure calculated at the measurement temperatures using the Antoine equation with coefficients from the Landolt-Börnstein database (Dykyj et al, 2000), from Yaws et al (2005) or, in some cases, the p • j (T ) are directly available from the reference of the experimental VLE data. Except for monocarboxylic acids such as formic, acetic, and propionic acid, which exhibit significant gas phase association (dimers, trimers), assuming an ideal gas mixture for the total pressure and temperature ranges of the data is acceptable.…”

Section: Vapour-liquid Equilibriamentioning

confidence: 99%

Improved AIOMFAC model parameterisation of the temperature dependence of activity coefficients for aqueous organic mixtures

et al. 2015

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Abstract. This study presents a new, improved parameterisation of the temperature dependence of activity coefficients in the AIOMFAC (Aerosol Inorganic-Organic Mixtures Functional groups Activity Coefficients) model applicable for aqueous as well as water-free organic solutions. For electrolyte-free organic and organic-water mixtures the AIOMFAC model uses a group-contribution approach based on UNIFAC (UNIversal quasi-chemical Functional-group Activity Coefficients). This group-contribution approach explicitly accounts for interactions among organic functional groups and between organic functional groups and water. The previous AIOMFAC version uses a simple parameterisation of the temperature dependence of activity coefficients, aimed to be applicable in the temperature range from ∼ 275 to ∼ 400 K. With the goal to improve the description of a wide variety of organic compounds found in atmospheric aerosols, we extend the AIOMFAC parameterisation for the functional groups carboxyl, hydroxyl, ketone, aldehyde, ether, ester, alkyl, aromatic carbon-alcohol, and aromatic hydrocarbon to atmospherically relevant low temperatures. To this end we introduce a new parameterisation for the temperature dependence. The improved temperature dependence parameterisation is derived from classical thermodynamic theory by describing effects from changes in molar enthalpy and heat capacity of a multi-component system. Thermodynamic equilibrium data of aqueous organic and water-free organic mixtures from the literature are carefully assessed and complemented with new measurements to establish a comprehensive database, covering a wide temperature range (∼ 190 to ∼ 440 K) for many of the functional group combinations considered. Different experimental data types and their processing for the estimation of AIOMFAC model parameters are discussed. The new AIOMFAC parameterisation for the temperature dependence of activity coefficients from low to high temperatures shows an overall improvement of 28 % in comparison to the previous model version, when both versions are compared to our database of experimentally determined activity coefficients and related thermodynamic data. When comparing the previous and new AIOM-FAC model parameterisations to the subsets of experimental data with all temperatures below 274 K or all temperatures above 322 K (i.e. outside a 25 K margin of the reference temperature of 298 K), applying the new parameterisation leads to 37 % improvement in each of the two temperature ranges considered. The new parameterisation of AIOMFAC agrees well with a large number of experimental data sets. Larger model-measurement discrepancies were found particularly for some of the systems containing multi-functional organic compounds. The affected systems were typically also poorly represented at room temperature and further improvements will be necessary to achieve better performance of AIOM-FAC in these cases (assuming the experimental data are reliable). The performance of the AIOMFAC parameterisation is typically better for system...

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Section: Vapour-liquid Equilibriamentioning

confidence: 99%

Improved AIOMFAC model parameterisation of the temperature dependence of activity coefficients for aqueous organic mixtures

et al. 2015

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“…In addition, the usage of the air thermostat led to decreasing of the temperature fluctuations in the bath. The uncertainties of the vapor pressure measurements were estimated by comparison of measured values p(H 2 O) and recommended by Dykyj et al [12] in the temperature range of 277.15e311.15 K; a relative error does not exceed 0.5%. Components of solutions for vapor pressure measurements were weighted on an AXIS AG300 balance with an accuracy of 0.001 g. Mass of samples were 20e30 g.…”

Section: Methodsmentioning

confidence: 99%

A Water–Urea–Ammonium Sulfamate system: Experimental investigation and thermodynamic modelling

Kosova

Voskov

Коваленко

et al. 2016

Fluid Phase Equilibria

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“…The ideal gas equation of state was used for the vapor pressure calculation. Data on the saturated vapor pressure of the water were taken from ref . The enthalpy of mixing could be calculated from Gibbs–Helmholtz equation: Volume of the phase is connected with its Gibbs energy by the partial derivative of the Gibbs energy with respect to pressure at constant temperature and amount of components: The Gibbs energy of the solution is calculated by the following expression: where μ i 0 is the molar Gibbs energy of pure liquid i .…”

Section: Thermodynamic Modelingmentioning

confidence: 99%

Thermodynamic Properties and Phase Equilibria in the Water–Tri-n-butyl Phosphate System

Maksimov

Коваленко

2016

J. Chem. Eng. Data

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Tri-n-butyl phosphate (TBP) is widely used as an extractant in many technological processes. A thermodynamic model of the base extraction system water–tributyl phosphate is of great importance for industry. In this work a three-dimensional shape of the liquid phase Gibbs energy surface was modeled for the entire concentration range from pure water to pure TBP at temperatures from 273.15 K to more than 400 K and a pressure of 101325 Pa. Volumetric properties of the water–TBP solutions were measured at 288.15, 298.15, and 323.15 K. To obtain a thermodynamic description of the system of interest a new model of the excess Gibbs energy, the generalized local composition model (GLCM), was developed. Density of solutions, activity of components, enthalpy of mixing, and liquid–liquid equilibria in the water–TBP system were described by the GLCM expression.

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Organic Compounds, C1 to C57. Part 1

Cited by 10 publications

References 250 publications

Improved AIOMFAC model parameterisation of the temperature dependence of activity coefficients for aqueous organic mixtures

Improved AIOMFAC model parameterisation of the temperature dependence of activity coefficients for aqueous organic mixtures

A Water–Urea–Ammonium Sulfamate system: Experimental investigation and thermodynamic modelling

Thermodynamic Properties and Phase Equilibria in the Water–Tri-n-butyl Phosphate System

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