Thermodynamic Modeling of Complex Systems

Kleiner, Matthias; Tumakaka, Feelly; Sadowski, Gabriele

doi:10.1007/978-3-540-69116-7_2

Cited by 19 publications

(5 citation statements)

References 89 publications

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“…First, as already mentioned and previously discussed by Ashworth et al, 49 all the possible [Ch]Cl structures exhibit multiple hydrogen-bonding interactions, and the lowest-energy conformers feature a strong OH···Cl interaction (where the OH is only mildly affected by the charged ammonium center) while the weaker intramolecular OH−CH hydrogen bonds are also preserved. The presence of these strong hydrogen bonding interactions in the pure IL, and the strong hydrogen bonding interactions also present in pure fatty acids and fatty alcohols, 50 makes the difference between the interactions present in the pure compounds and those observed for the mixture negligible resulting in the quasi ideal behavior of the liquid phase and consequently in the absence of a significant melting temperature depression, particularly visible in the HBD melting curves.…”

Section: Resultsmentioning

confidence: 99%

Characterization and Modeling of the Liquid Phase of Deep Eutectic Solvents Based on Fatty Acids/Alcohols and Choline Chloride

Crespo

Silva

Martins

et al. 2017

Ind. Eng. Chem. Res.

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The solid−liquid equilibria phase diagrams of eight eutectic systems formed by choline chloride and fatty acids, or fatty alcohols, were measured to characterize the nonideality of the liquid phase of these systems, commonly reported in the literature as examples of type III deep eutectic solvents (DESs), and to evaluate the best modeling approaches to their description. Most of these systems are shown to present only slight deviations from ideal behavior, resulting from a fine balance of the hydrogen bonding between the hydroxyl/carboxylic groups with the chloride anion and the interactions present in the pure compounds. The phase diagrams measured were modeled with an associative equation of state (EoS) and a g E model. As an EoS, the perturbed-chain statistical associating fluid theory (PC-SAFT) was used, and this model was able to accurately describe the experimental data and to provide reliable estimates of the eutectic points using just a single binary temperature-dependent interaction parameter that often correlates with the acid/alcohol chain length. The performance of PC-SAFT was further compared with the g E model, a non-random two-liquid model (NRTL), and was found to provide a better description of the experimental data, especially for the more nonideal systems. Ultimately, the data gathered, and the molecular modeling, allowed the discussion of the behavior of fatty acids or fatty alcohols as hydrogen bond donors in choline chloride-based DESs.

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Section: Resultsmentioning

confidence: 99%

Characterization and Modeling of the Liquid Phase of Deep Eutectic Solvents Based on Fatty Acids/Alcohols and Choline Chloride

Crespo

Silva

Martins

et al. 2017

Ind. Eng. Chem. Res.

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“…The required fugacity coefficients are calculated using PC-SAFT as shown in eq where n i and n are the moles of component i and the total moles in the mixture, respectively, R is the universal gas constant, and Z is the compressibility factor. Moreover, Z is also calculated with PC-SAFT, as shown in eq where ρ is the density at a given pressure and temperature, as calculated elsewhere …”

Section: Theorymentioning

confidence: 99%

Measurement and PC-SAFT Modeling of the Solubility of Gallic Acid in Aqueous Mixtures of Deep Eutectic Solvents

et al. 2021

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Deep eutectic solvents have appeared as potential solvents for improving the extraction of polyphenols from vegetable or fruit matrixes. Since gallic acid is abundant in these sources, it is considered as a typical standard for quantifying their total polyphenol content after extraction with solvents. However, there are no extensive studies on the solubility behavior of gallic acid in different solvents or deep eutectic solvents. Thus, in this work, the solubility of gallic acid is measured in pure water; aqueous solutions of different hydrogen bond donors such as ethylene glycol, levulinic acid, and glycerol; and aqueous mixtures of deep eutectic solvents using choline chloride as the hydrogen bond acceptor and ethylene glycol, levulinic acid, and glycerol as the hydrogen bond donors. All of the measurements were performed at 293.15, 303.15, and 313.15 K and at 101.3 kPa and were validated by comparing the solubility of gallic acid in water from the literature. Results suggest that a 50 wt % aqueous solution of deep eutectic solvent based on ethylene glycol or glycerol improves the gallic acid solubility compared with a 50 wt % aqueous solution of its corresponding hydrogen bond donor. The deep eutectic solvent containing levulinic acid acts as the best aqueous mixture for gallic acid dissolution. Nondissolved gallic acid was measured after equilibrium using powder X-ray diffraction, showing that its structure does not change upon mixing with all of the liquid mixtures. All of the solid–liquid equilibrium results were accurately modeled with perturbed-chain statistical associating fluid theory (PC-SAFT).

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“…Each of the PC-SAFT parameters has the physical meaning, as explained in the following. 25 The PC-SAFT model assumes that each molecule is a chain with segment number m i seg and diameter σ i . The dispersion energy parameter u i /k B reflects van der Waals interactions.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

Measurement and Thermodynamic Modeling of Oxaprozin Solubility in Polymers and Mixed Solutions

Wu,

Jiang,

Shen

et al. 2024

J. Chem. Eng. Data

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Measuring and modeling the solubility of drugs in different solvent systems is helpful to guide the selection of appropriate solvents at various stages of drug formulation development. In this work, the gravimetrical method was used to determine the solubility data of oxaprozin (OXA) in different compositions of water/organic solvents (methanol and ethanol) binary mixtures within the range of 293.15 to 333.15 K. Subsequently, the differential scanning calorimetry method was used to measure the solubility of the drug in polymers (Polyethylene Glycol 6000 and Polyvinylpyrrolidone K30) at above 400 K. Then, the solubility of OXA in ultrapure water and polymer aqueous solution was acquired by UV spectrophotometry or HPLC within a temperature range of 303.15 to 323.15 K. Finally, the experimental values were compared with the calculated values from the Perturbed-Chain Statistical Associating Fluid Theory (PC-SAFT) to investigate the prediction accuracy of this model in different complex mixed solvent systems. The average relative deviations (ARD) were used to evaluate the model performance of PC-SAFT. Furthermore, PC-SAFT combined with solid−liquid equilibrium theory not only modeled the phase behavior between pure or mixed solvents and drugs independent of the molecular weight of the solvent but also did not require any experimental data or model parameters from the ternary system to predict the phase behavior of OXA in binary solvents. The results of this work illustrate that PC-SAFT is a beneficial model in drug development.

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Thermodynamic Modeling of Complex Systems

Cited by 19 publications

References 89 publications

Characterization and Modeling of the Liquid Phase of Deep Eutectic Solvents Based on Fatty Acids/Alcohols and Choline Chloride

Characterization and Modeling of the Liquid Phase of Deep Eutectic Solvents Based on Fatty Acids/Alcohols and Choline Chloride

Measurement and PC-SAFT Modeling of the Solubility of Gallic Acid in Aqueous Mixtures of Deep Eutectic Solvents

Measurement and Thermodynamic Modeling of Oxaprozin Solubility in Polymers and Mixed Solutions

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