Separation mechanism and thermodynamic phase behavior of n-propanol/p-xylene azeotrope from petrochemical wastewater by green solvents

This work presents the isobaric liquid−liquid equilibrium (LLE) data for the binary mixtures of butyl L-lactate + water and butyl lactate + water, which were measured at 74.6 kPa in the temperature range from 283 to 343 K. The composition of the samples from LLE experiments was determined by gas chromatography using a Shimadzu 2010 plus with a thermal conductivity detector (TCD). The nonrandom two-liquid (NRTL) and universal quasichemical activity coefficient (UNIQUAC) models were applied to correlate the experimental data and to determine the binary interaction parameters. Both models generate data that correlates well with the observed experimental data and the parameter determination was proved to be consistent through topological analysis of the generated G M /RT function, such that the correlations can be applied to the separation process design for the synthesis of n-butyl lactate via reactive distillation.

“…Likewise, the RMSD is reported for each case. In all of the studied systems, the RMSD values are less than 0.01, which is the proposed standard that can be found in the literature …”

Section: Resultsmentioning

confidence: 81%

Liquid–Liquid Equilibrium for the Binary Mixtures of Butyl l-Lactate + Water and Butyl Lactate + Water at 74.6 kPa

Céspedes,

Betancourt,

Gil

2023

“…In the energy optimization stage, in order to make the calculation result more accurate, the basis set superposition error (BSSE) is corrected. So check to calculate BSSE correction in the basis set superposition error . BSSE is used to correct the calculation of interaction energy .…”

Section: Results and Discussion Of Experiments And Simulationmentioning

confidence: 99%

“…So check to calculate BSSE correction in the basis set superposition error. 54 BSSE is used to correct the calculation of interaction energy. 55 The calculation formulas are 26 =…”

Section: Analysis Of Electrostatic Potential Distributionmentioning

confidence: 99%

Separation of Water and 3-Mercaptopropionic Acid Using Four Solvents: Liquid–Liquid Equilibrium Measurements, Thermodynamic Simulations, and Quantum Chemical Calculations

Zhang,

Yan,

Wang

et al. 2023

Water is produced during the industrial production of 3-mercaptopropionic acid; so to separate and purify 3-mercaptopropionic acid, four common solvents {n-octanol, isopropyl acetate, methyl isopropyl ketone, and diisopropyl ether} were chosen to separate water and 3-mercaptopropionic acid. The liquid−liquid equilibrium (LLE) data of water +3mercaptopropionic acid + {n-octanol, isopropyl acetate, methyl isopropyl ketone, and diisopropyl ether} were measured at 303.2 K and 101.3 kPa. The distribution coefficient (D) and separation factor (S) were calculated to compare the extraction performance of the four solvents. Next, the NRTL and UNIQUAC models were used to regress the experimental data and the relevant regression parameters were obtained. The root-mean-square deviation (RMSD) of the NRTL and UNIQUAC models are less than 0.0057 and 0.0056, respectively, indicating that the two models are suitable for this system. The reliability of the binary interaction parameters was demonstrated by hybrid surface analysis of the Gibbs energy topology. Finally, the surface electrostatic potential distribution of the extractant and 3mercaptopropionic acid was analyzed, the interaction energy between 3-mercaptopropionic acid and extractant was calculated by the quantum chemical method, and the difference in extraction performance of four extractants was analyzed.

“…These SAILs are nontoxic and are used as cryoprotectant agents of the mammalian cell line . Ethanolamine is an organic chemical compound that can be used as a starting material for the production of surfactants, chelating agents, and even pharmaceuticals. − On the other hand, lauric acid is a saturated fatty acid that can be found in many plants. , Recently, these materials have been composed to be used as bases for preparation of SAILs such as monoethanolamine lactate, diethanolamine acetate, and triethanolamine stearate by direct reaction of these basic materials with corresponding acids. , …”

Section: Introductionmentioning

confidence: 99%

“…8−11 On the other hand, lauric acid is a saturated fatty acid that can be found in many plants. 12,13 Recently, these materials have been composed to be used as bases for preparation of SAILs such as monoethanol- amine lactate, diethanolamine acetate, and triethanolamine stearate by direct reaction of these basic materials with corresponding acids. 14,15 Gabapentin is a common prescription for relieving some of the symptoms associated with shingles.…”

Section: Introductionmentioning

confidence: 99%

Density and Speed of Sound for Dilute Binary and Ternary Mixtures of Gabapentin with Surfactant Ionic Liquids Based on Ethanolamine Laurate in Aqueous Solutions at Different Temperatures

Bagheri,

Shekaari,

Mokhtarpour

et al. 2023

Ethanolamine-based ionic liquids have emerged as cost-effective and environmentally friendly green solvents with a wide diversity of applications. Extensive research around these solvents was focused on improving pharmaceutical products, leading to the discovery of novel drug formulations and delivery systems containing these ionic liquids. Understanding the intermolecular interactions between drugs and these neoteric solvents is crucial for designing effective processes. Thermodynamic investigations provide deep insights into these interactions and help us selecting suitable solvent system for pharmaceuticals. The density and speed of sound data of mixtures containing gabapentin in aqueous solutions of 2-hydroxyethylammonium laurate, bis-2-hydroxyethylammonium laurate, and tris-2-hydroxyethylammonium laurate were determined over a temperature range of (288.15 to 318.15) K. The apparent molar properties, such as apparent molar volumes, V φ , and apparent molar isentropic compressibility, κ φ , were calculated. It's worth noting that the V φ and κ φ values increase with both temperature and SAILs concentration, and the order of this increase is as follows:. Also, the apparent molar isobaric expansion, E φ 0 , and Hepler's constant were computed from the density data. The experimental V φ and κ φ values has been fitted to the Redlich−Meyer equation in the porpuse of obtaining important quantities such as standard partial molar volume, V φ 0 , and partial molar isentropic compression, κ φ 0 .