Predicting phase equilibrium for polymer solutions using COSMO-SAC

Staudt, Paula Bettio; Simões, Renata L.; Jacques, Leonardo; Cardozo, Nilo Sérgio Medeiros; Soares, Rafael de Pelegrini

doi:10.1016/j.fluid.2018.05.003

Cited by 20 publications

(13 citation statements)

References 52 publications

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“…For further information about COSMO-RS/SAC theory and applications, please refer to Klamt, Soares, Staudt et al, and Lin and Sandler . In this work, the procedure to obtain σ-profiles for the fragrances studied was the same described by Ferrarini et al using GAMESS software .…”

Section: Methodsmentioning

confidence: 99%

“…37 For further information about COSMO-RS/SAC theory and applications, please refer to Klamt, 16 Soares, 38 Staudt et al, 17 and Lin and Sandler. 20 In this work, the procedure to obtain σprofiles for the fragrances studied was the same described by Ferrarini et al 21 using GAMESS software. 39 All resulting profiles were deposited in the open source LVPP σ-profile database available at https://github.com/lvpp/sigma.…”

Section: Py X Pmentioning

confidence: 99%

“…17,18 Activity coefficient models based on COSMO 19 (conductorlike screening model-based) technology have become an interesting alternative to predict the behavior of substances in mixtures. 20,21 COSMO is one of the many quantum mechanical continuum solvation models available. 22 Activity coefficient models based on this theory, are particularly interesting because they depend only on pure substance information, known as sigma profile (σ-profile).…”

Section: Introductionmentioning

confidence: 99%

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Predicting VLE and Odor Intensity of Mixtures Containing Fragrances with COSMO-SAC

Xavier

Staudt

Soares

2020

Ind. Eng. Chem. Res.

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In this study, vapor–liquid equilibria (VLE) of binary, ternary, and quaternary systems containing fragrances were predicted using COSMO-SAC. A model variant including multiple energies for the description of different hydrogen bonds (alcohol–alcohol, alcohol–ketone, alcohol–ether) was used. Based on equilibrium vapor compositions, odor intensity, and character of fragrance mixtures were calculated using Stevens’ power law for olfaction intensity scale and stronger component model for quality perception. Very good agreement between predicted and measured data was obtained with COSMO-SAC. Model predictions were similar to UNIFAC outcomes, but without using any binary interaction parameter. Based on these results, this study also indicates the possibility to use COSMO-SAC to predict VLE in mixtures that contain fragrances with missing UNIFAC parameters.

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Section: Methodsmentioning

confidence: 99%

Section: Py X Pmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Predicting VLE and Odor Intensity of Mixtures Containing Fragrances with COSMO-SAC

Xavier

Staudt

Soares

2020

Ind. Eng. Chem. Res.

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“…The COSMO-SAC model was utilized to calculate the ⊞-profiles, which intuitively reflect the polarity of a molecular surface. 53,54 Figure 7 shows the ⊞-profiles for [EtOHmim][Pro], hexane, toluene and phenol. The map is divided into three zones by two black vertical solid lines (⊞ = ±0.0084 e Å −2 ), which are the left-hand hydrogen bond donor zone, the middle non-polar zone and the righthand hydrogen bond receptor zone.…”

Section: ⊞-Profilesmentioning

confidence: 99%

Extraction performance evaluation and theoretical analysis of removal of phenol from oil mixture using a dual‐functionalized ionic liquid: 1‐hydroxyethyl‐3‐methylimidazolium propionate

Al-Haimi

et al. 2021

J of Chemical Tech & Biotech

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BACKGROUND: Phenol is an important chemical and has many applications in industry. It is mainly produced from coal tar. At present, the commonly used method in industry is caustic washing, which produces a lot of wastewater containing phenolic components, resulting in environmental contamination. Herein, a dual-functionalized ionic liquid, 1-hydroxyethyl-3-methylimidazolium propionate, was synthesized as a candidate for recovering phenol from a coal tar oil mixture. RESULTS:The performance of the ionic liquid was investigated by extraction experiments with various factors, including phase ratio, contact temperature and contact time. The optimal separation conditions for removing phenol using the ionic liquid were as follows: m DFIL :m oil = 1:5; contact temperature, 25°C; contact time, 30 min. The corresponding removal efficiency was 95.9%. The intermolecular interaction for separating phenol with the ionic liquid was verified to be hydrogen bond attraction using quantum chemical calculations and Fourier transform infrared spectrometry. CONCLUSIONS:The experimental and calculated results showed that 1-hydroxyethyl-3-methylimidazolium propionate was a suitable extractant for removal of phenol from the oil mixture. This provides a reference for the dephenolization process of coal tar in industry.

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“…For instance, methodologies where the σ-profile of large polymers can be obtained by scaling up smaller oligomers with the same repeating units have previously been used. 6,7 The importance of using representative polymer conformations for the COSMO calculations cannot be overlooked. To address this issue, molecular dynamics (MD) simulations have been proposed to source realistic conformers as input for the quantum calculations, based on the radius of gyration and solvent-accessible surface area (SASA) distributions calculated from the trajectories.…”

Section: Introductionmentioning

confidence: 99%

The Challenges of Using COSMO-RS To Describe Polymer Solution Behavior

Silva,

Pantano,

Loehlé

et al. 2023

Ind. Eng. Chem. Res.

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This work discusses the ability and limitations of the conductor-like screening model for realistic solvation (COSMO-RS) to predict the thermodynamic properties of polymer solutions over the entire concentration range. For that purpose, aqueous mixtures of polyethylene glycol (PEG) are used as a case study. The activity coefficients of PEG + water mixtures were calculated as functions of molecular weight and temperature. The influence of the conformations of the solvated polymer molecules, the inclusion of a combinatorial term, and the description of the volume dependence were assessed. Molecular dynamics simulations of water-solvated polymer molecules were performed to obtain representative polymer conformers. COSMO-RS is shown to be able to quantitatively predict the activity coefficients of these systems with the inclusion of a combinatorial term when the conformational and density dependence are well described. It is also shown that the scaleup of the polymer to large molecular weights can be achieved from the sigma profiles of oligomers with low molecular weight.

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Predicting phase equilibrium for polymer solutions using COSMO-SAC

Cited by 20 publications

References 52 publications

Predicting VLE and Odor Intensity of Mixtures Containing Fragrances with COSMO-SAC

Predicting VLE and Odor Intensity of Mixtures Containing Fragrances with COSMO-SAC

Extraction performance evaluation and theoretical analysis of removal of phenol from oil mixture using a dual‐functionalized ionic liquid: 1‐hydroxyethyl‐3‐methylimidazolium propionate

The Challenges of Using COSMO-RS To Describe Polymer Solution Behavior

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