Application of the PC-SAFT equation of state to modeling of solid-liquid equilibria in systems with organic components forming chemical compounds

Prikhodko, Igor V.; Tumakaka, Feelly; Sadowski, Gabriele

doi:10.1134/s1070427207040040

Cited by 21 publications

(24 citation statements)

References 23 publications

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“…The predicted values of the system are compared with the experimental values at different temperatures, as shown in Figure . For all investigated experiments, concentration of phenol in water is much lower than saturated concentration at corresponding temperature . All RMSD values are smaller than 0.4641%.…”

Section: Results and Discussionmentioning

confidence: 78%

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Experimental Measurement and Thermodynamic Model of Liquid–Liquid Equilibrium for the Ternary System of 1-Dodecanol–Phenol–Water

2019

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1-Dodecanol with low solubility in water is a potential solvent to extract phenol from wastewater. The liquid–liquid equilibrium data of the ternary system (1-dodecanol–phenol–water) were measured at 298.15, 313.15, 323.15, 333.15, and 343.15 K under atmospheric pressure. The experimental data were correlated by the nonrandom two liquids (NRTL) and universal quasi-chemical (UNIQUAC) models, and the corresponding binary parameters were obtained. The results show that the two models agree well with experimental values. Comparison of the average values of the root mean squared deviation (RMSD) from both models reveals that the NRTL model is more accurate than the UNIQUAC model. The effect of temperature on the extraction process is discussed, and temperature has little effect on extraction efficiency. The van’t Hoff equation is used to correlate the relationship of distribution coefficient to temperature. The enthalpy change of the extraction process was calculated, and the result shows that extraction of phenol from water by 1-dodecanol is an exothermic process.

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Section: Results and Discussionmentioning

confidence: 78%

“…For all investigated experiments, concentration of phenol in water is much lower than saturated concentration at corresponding temperature. 30 All RMSD values are smaller than 0.4641%. It shows that the fitting of the NRTL and UNIQUAC models for the ternary system 1-dodecanol−phenol−water has high accuracy.…”

Section: Correlation Of Lle Datamentioning

confidence: 93%

Experimental Measurement and Thermodynamic Model of Liquid–Liquid Equilibrium for the Ternary System of 1-Dodecanol–Phenol–Water

2019

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“…Since the original version of statistical associating fluid theory (SAFT) proposed by Chapman and co-workers, many modifications of the SAFT model were suggested over the years. In particular, PC-SAFT proposed by Gross and Sadowski is one of the successful thermodynamic models and has been largely applied to a wide variety of systems, such as non-polar, polar, associating substances, including polymers and substances of low molecular weight. , Moreover, PC-SAFT has been found to be very suitable to non-spherical and asymmetric molecules, such as the case of ILs and compounds that strongly hydrogen bond, such as the case of DES …”

Section: Methodsmentioning

confidence: 99%

“…In particular, PC-SAFT proposed by Gross and Sadowski 44 is one of the successful thermodynamic models and has been largely applied to a wide variety of systems, such as non-polar, polar, associating substances, including polymers and substances of low molecular weight. 45,46 Moreover, PC-SAFT has been found to be very suitable to non-spherical and asymmetric molecules, such as the case of ILs and compounds that strongly hydrogen bond, such as the case of DES. 26 In general, SAFT is based on the calculation of the residual Helmholtz energy, which is defined as the difference between the total Helmholtz energy and the Helmholtz energy of an ideal gas (at the same temperature and volume).…”

Section: ■ Introductionmentioning

confidence: 99%

Vapor Pressure Assessment of Sulfolane-Based Eutectic Solvents: Experimental, PC-SAFT, and Molecular Dynamics

et al. 2020

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Since their discovery, deep eutectic solvents (DES) have been explored in multiple applications. However, the complete physicochemical characterization is still nonexistent for many of the proposed and used DES. In particular, vapor pressure, which is a crucial property for the application of DES as solvents, is very rarely available. In this work, the measurement of the total and partial pressures of two sulfolane-based DES, tetrabutylammonium bromide:sulfolane and tetrabutylphosphonium bromide:sulfolane, in several proportions, from 40 to 100 °C and atmospheric pressure, was performed using headspace gas chromatography mass spectrometry, HS-GC-MS. A large decrease on the total pressure was recorded which, together with the finding that total pressures showed negative deviations from Raoult's law, is indicative of the favorable, strong interactions between the two components within the DES. Additionally, the study of vapor pressure change with DES molar composition was carried out, and surprisingly, the existence of inflection points in the pressure curve was observed. Experimental results were modeled using the PC-SAFT equation of state, and in addition, MD simulations were performed to provide a molecular understanding of the pressure data. Considering the different results and insights obtained from the used strategies, it can be concluded that both DES systems have especially strong interactions between salt and sulfolane, at high sulfolane content, due to the different structural rearrangement of the liquid state.

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“…Numerous thermodynamic models have been applied to describe the solubility of biomolecules by using Equation 13, and these have been reviewed by Khoshkbarchi & Vera (86). In the past decade, PC-SAFT has been applied to model the solubilities and activity coefficients of amino acids (87), compatible solutes (88,89), and sugars (90) in aqueous solutions, in multi-solvent systems (91,92), and even in multi-solute systems (87,88,90,(93)(94)(95)(96)(97). Zeuner et al (73) applied COSMO-RS to model the solubility of methyl ferulate in different solvents and solvent mixtures.…”

Section: Solubility Of Reacting Agentsmentioning

confidence: 99%

Thermodynamics of Bioreactions

Held

Sadowski

2016

Annu. Rev. Chem. Biomol. Eng.

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Thermodynamic principles have been applied to enzyme-catalyzed reactions since the beginning of the 1930s in an attempt to understand metabolic pathways. Currently, thermodynamics is also applied to the design and analysis of biotechnological processes. The key thermodynamic quantity is the Gibbs energy of reaction, which must be negative for a reaction to occur spontaneously. However, the application of thermodynamic feasibility studies sometimes yields positive Gibbs energies of reaction even for reactions that are known to occur spontaneously, such as glycolysis. This article reviews the application of thermodynamics in enzyme-catalyzed reactions. It summarizes the basic thermodynamic relationships used for describing the Gibbs energy of reaction and also refers to the nonuniform application of these relationships in the literature. The review summarizes state-of-the-art approaches that describe the influence of temperature, pH, electrolytes, solvents, and concentrations of reacting agents on the Gibbs energy of reaction and, therefore, on the feasibility and yield of biological reactions.

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Application of the PC-SAFT equation of state to modeling of solid-liquid equilibria in systems with organic components forming chemical compounds

Cited by 21 publications

References 23 publications

Experimental Measurement and Thermodynamic Model of Liquid–Liquid Equilibrium for the Ternary System of 1-Dodecanol–Phenol–Water

Experimental Measurement and Thermodynamic Model of Liquid–Liquid Equilibrium for the Ternary System of 1-Dodecanol–Phenol–Water

Vapor Pressure Assessment of Sulfolane-Based Eutectic Solvents: Experimental, PC-SAFT, and Molecular Dynamics

Thermodynamics of Bioreactions

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