Prediction of the vapor–liquid equilibrium of chemical reactive systems containing formaldehyde using the COSMO-RS method

Bai, Zhenmin; Liu, Huihong; Liu, Yansheng; Wu, Lehuan

doi:10.1016/j.fluid.2016.01.051

Cited by 11 publications

(9 citation statements)

References 31 publications

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“…To check the validity of this approach to predict VLE of FA+W+TOX ternary system, the VLE and species distribution of the FA-W reactive binary system have been precisely predicted by the COSMO-RS method in our previous study, the average deviations of vapor-phase composition and pressure are relatively 1.75% and 1.49% [10]. Further, the predicted VLE result of TOX+W binary system and FA+W+TOX ternary system were compared to the experiment data and calculated data using UNIFAC model taken from the literature [1].…”

Section: Comparison With Experimental Resultsmentioning

confidence: 99%

“…We take chemical equilibrium constants , and vapor pressure from literatures [6], see Table I, Table II We use NMR data [20], [21] and COSMO-RS method to determine the chemical equilibrium constants ≥ 2 [10]. The activity coefficient is derived from the chemical potential μ , which is calculated through non-linear equations in the COSMOtherm implementation (Eq.…”

Section: A Thermodynamic Predicted Modelmentioning

confidence: 99%

“…Hence, studying thermodynamic behaviors based on experiments alone becomes difficult. Because of these challenges, it is essential to develop a novel and efficient method for predicting the thermo-physical data of liquids as an alternative to UNIFAC methods [10].…”

Section: Introductionmentioning

confidence: 99%

“…Continuing previous work on the predicting of phase equilibrium in the formaldehyde-water binary system by the physicochemical model combining with COSMO-RS model [10], the method is extended to the FA+W+TOX ternary system in this study.…”

Section: Introductionmentioning

confidence: 99%

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Prediction of the Vapor–Liquid Equilibrium of Formaldehyde–Water–Trioxane Ternary System by the Conductor-Like Screening Model for Real Solvents

Liu¹,

Bai²,

Liu³

et al. 2017

IJCEA

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Abstract-In this study, a thermodynamic model was combined with the conductor-like screening model for real solvents (COSMO-RS), coupled with chemical reaction equilibrium and mass balance, for describing the phase behavior and complex chemical equilibrium in the ternary system of formaldehyde-water-trioxane at temperatures between 413 K. New approach for the prediction of vapor-liquid equilibrium of the binary system (TOX + W) and the ternary system (FA+W+TOX) is compared with experimental data and UNIFAC method. The calculated vapor-liquid equilibrium (VLE) result shows good agreement with the experimental data. The COSMO-RS model has proven to be an accurate and effective method for predicting the activity coefficient, and also more reasonable for predicting the thermodynamic properties of formaldehyde-watermethanol reactive fluids.Index Terms-COSMO-RS, modeling, phase equilibrium, formaldehyde aqueous solution, trioxane.

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Section: Comparison With Experimental Resultsmentioning

confidence: 99%

Section: A Thermodynamic Predicted Modelmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Prediction of the Vapor–Liquid Equilibrium of Formaldehyde–Water–Trioxane Ternary System by the Conductor-Like Screening Model for Real Solvents

Liu¹,

Bai²,

Liu³

et al. 2017

IJCEA

Self Cite

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“…Therefore, reliable models have been developed by Maurer and co‐workers to explicitly take into account both intermolecular forces and chemical Reactions (1) and (2) to successfully describe the vapor–liquid equilibria (VLE) of aqueous formaldehyde mixtures (HCHO–H 2 O) . As new and reliable data for the system (HCHO–H 2 O) became available, these models have been continuously updated …”

Section: Introductionmentioning

confidence: 99%

Vapor–liquid and chemical equilibria model for formaldehyde–trioxane–sulfuric acid–water mixtures

Jiang

Zhang

et al. 2019

J of Chemical Tech & Biotech

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BACKGROUND: Trioxane (C 3 H 6 O 3 ) is industrially produced from aqueous formaldehyde (HCHO) solutions through catalytic distillation catalyzed by sulfuric acid (H 2 SO 4 ). Optimizing industrial process of the synthesis and developing new catalysts require a reliableCONCLUSIONS: The prediction results uncover that, in addition to its ability to accelerate the reaction, the catalyst H 2 SO 4 has strong abilities to increase the activity of 'real' reactant for trioxane synthesis and to promote the phase separation that is very important for drastically increasing the yield of trioxane, reducing the energy requirement for the trioxane synthesis, and decreasing the formation of the by-product formic acid. EXPERIMENTAL MaterialsThe reagents and components along with their supplier and purity are shown in Table 1. Aqueous solutions of formaldehyde wileyonlinelibrary.com/jctb

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Measurement and prediction of isothermal vapor–liquid equilibrium of α-pinene + camphene/longifolene + abietic acid + palustric acid + neoabietic acid systems

Chen

Wang

et al. 2023

Chinese Journal of Chemical Engineering

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Prediction of the vapor–liquid equilibrium of chemical reactive systems containing formaldehyde using the COSMO-RS method

Cited by 11 publications

References 31 publications

Prediction of the Vapor–Liquid Equilibrium of Formaldehyde–Water–Trioxane Ternary System by the Conductor-Like Screening Model for Real Solvents

Prediction of the Vapor–Liquid Equilibrium of Formaldehyde–Water–Trioxane Ternary System by the Conductor-Like Screening Model for Real Solvents

Vapor–liquid and chemical equilibria model for formaldehyde–trioxane–sulfuric acid–water mixtures

Measurement and prediction of isothermal vapor–liquid equilibrium of α-pinene + camphene/longifolene + abietic acid + palustric acid + neoabietic acid systems

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