Prediction of miscibility gaps in water/ether mixtures using COSMO-SAC model

Lin, Shiang Tai; Wang, Li Hsin; Chen, Wei Lin; Lai, Pin-Kuang; Hsieh, Chang-Tai

doi:10.1016/j.fluid.2011.06.015

Cited by 28 publications

(16 citation statements)

References 19 publications

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“…Later, Hsieh [32] proposed a refinement COSMO-SAC(2010) model, which considers the electrostatic interaction parameter as temperature-dependent. Recently, COSMO-SAC has been used for phase equilibrium prediction, solubility calculation and solvent screening [36][37][38]. There are two steps to calculate the thermodynamic activity coefficients by the COSMO-SAC model.…”

Section: Cosmo-sacmentioning

confidence: 99%

Measurement, correlation and COSMO-SAC prediction of liquid-liquid equilibrium for the ternary systems, mesityl oxide + o-, m-, p-cresol + water, at 333.2K and 353.2 K

Zhou

Wang

et al. 2017

Fluid Phase Equilibria

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In this work, liquid-liquid equilibrium (LLE) data for the ternary systems, mesityl oxide + o-, m-, p-cresol + water, were determined at 333.2 K and 353.2 K under 101 kPa. The high distribution coefficient and selectivity calculated by the experimental tie-line data indicate excellent efficiency for mesityl oxide extracting cresols from aqueous solutions. The NRTL and UNIQUAC models were used to correlate the experimental LLE data, with root mean square deviations (RMSDs) below 2.1% and 1.5%, respectively. The COSMO-SAC model was also employed to calculate the LLE data, which agreed with the experimental results quite well.

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Section: Cosmo-sacmentioning

confidence: 99%

Measurement, correlation and COSMO-SAC prediction of liquid-liquid equilibrium for the ternary systems, mesityl oxide + o-, m-, p-cresol + water, at 333.2K and 353.2 K

Zhou

Wang

et al. 2017

Fluid Phase Equilibria

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“…The COSMO-SAC model is adopted, which is derived from the conductor-like screening model (COSMO), and is widely used in phase equilibrium prediction, solubility calculation, and solvent screening. − First, the molecular structures are downloaded from the database (Scifinder, ChemSpider, and NIST database) and lead to the molecular structure in the Materials Studio 7.0. Second, based on the DMOL module and DFT theory, the initial molecule structures are optimized.…”

Section: Methodsmentioning

confidence: 99%

Mechanism Analysis for Separation of Cyclohexane and tert-Butanol System via Ionic Liquids as Extractants and Process Optimization

Meng

et al. 2019

ACS Sustainable Chem. Eng.

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Ionic liquids (ILs) are used in separation of organic substances in industry. In order to screen suitable ILs for industrial separation, the interaction between molecules is studied based on the extraction mechanism. The result is verified by experiments. The binary interaction parameters obtained from experiments are applied to process simulation. In this work, the liquid−liquid extraction of cyclohexane and tert-butanol azeotropic mixture with different ILs {1-butyl-3methylimidazolium bis(trifluoromethylsulfonyl), 1-butyl-3methylimidazolium trifluoromethanesulfonate, and 1-butyl-3methylimidazolium hydrogen sulfate} is studied. The extraction mechanism is discussed based on the molecular scale. The relationship of the hydrogen bond donor and acceptor between ILs and TBA is analyzed by COSMO-SAC. Then the hydrogen-bonding interaction between ILs and TBA is determined by using quantum chemical calculation, including bond length, total charge density, deformation charge density, and interaction energy. The experimental results are verified. The liquid−liquid equilibrium experiment is carried out at 298.15 K. The NRTL and UNIQUAC models are adopted to correlate the liquid−liquid equilibrium data, and results could well correlate the experiments. Then NRTL binary interaction parameters obtained from the experiment are used to simulate the extraction process. Minimum total annual cost is calculated.

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“…Relevant VLE data can be found for aqueous solutions of ethylene glycol butyl ether, 1 propylene glycol methyl ether, 2 propylene glycol n-propyl ether, 3 and different ether mixtures. 4 Chiavone-Filho et al 5 have published the VLE data for aqueous binary mixtures of some glycol ethers. For the best of our knowledge, no VLE data for comparison was found in the literature involving DPM, DPnB, and PnB.…”

Section: Introductionmentioning

confidence: 99%

Vapor–Liquid Equilibria of the Aqueous and Organic Mixtures Composed of Dipropylene Glycol Methyl Ether, Dipropylene Glycol n-Butyl Ether, and Propylene Glycol n-Butyl Ether. Part I: Experimental Study

Dimitrov

Guichardon

Mokbel

et al. 2021

Ind. Eng. Chem. Res.

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An experimental and theoretical study was undertaken for three ether glycols (mixtures of isomers). The present paper, being the first part of a complex study, reports the experimental part of the study using a static apparatus, namely, the vapor− liquid equilibria of dipropylene glycol methyl ether (DPM), dipropylene glycol n-butyl ether (DPnB), and propylene glycol n-butyl ether (PnB), and the vapor−liquid equilibria of their pseudo-binary mixtures composed of (PnB + DPM), (DPM + DPnB), (PnB + DPnB), and the aqueous solutions of each ether. The explored temperature range is between 283.15 and 363.15 K. The experimental points were fitted using the Antoine equation. No literature data was found for comparison. The aim of this paper is not only to provide the obtained experimental data but also to highlight the eventual challenges when working with very low vapor pressure compounds and mixtures. The second part is related to a theoretical study with the development of a thermodynamic model for the representation of the experimental data.

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Prediction of miscibility gaps in water/ether mixtures using COSMO-SAC model

Cited by 28 publications

References 19 publications

Measurement, correlation and COSMO-SAC prediction of liquid-liquid equilibrium for the ternary systems, mesityl oxide + o-, m-, p-cresol + water, at 333.2K and 353.2 K

Measurement, correlation and COSMO-SAC prediction of liquid-liquid equilibrium for the ternary systems, mesityl oxide + o-, m-, p-cresol + water, at 333.2K and 353.2 K

Mechanism Analysis for Separation of Cyclohexane and tert-Butanol System via Ionic Liquids as Extractants and Process Optimization

Vapor–Liquid Equilibria of the Aqueous and Organic Mixtures Composed of Dipropylene Glycol Methyl Ether, Dipropylene Glycol n-Butyl Ether, and Propylene Glycol n-Butyl Ether. Part I: Experimental Study

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