Determination of mutual solubility between n-alkanes/n-alkylbenzenes and water by using Peng-Robinson equation of state with modified alpha functions and generalized BIP correlations

Chen, Zehua; Yang, Daoyong

doi:10.1016/j.fluid.2018.08.010

Cited by 5 publications

(3 citation statements)

References 55 publications

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“…Higher FFCA solubility at higher water content suggests an interaction of the water with the aldehyde group to form geminal diols, which has already been demonstrated in other reports. 51,52 While outside the scope of the present work, further insight could be obtained using thermodynamic modeling 53,54 to explain the interaction of the ions and water with FFCA and FDCA.…”

Section: Resultsmentioning

confidence: 99%

Strategies for the Separation of the Furanic Compounds HMF, DFF, FFCA, and FDCA from Ionic Liquids

Ghatta

Wilton‐Ely

Hallett

2019

ACS Sustainable Chem. Eng.

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The catalytic upgrading of sugar derivatives into valuable building blocks represents an extremely important challenge intrinsic to the attempts to establish a green economy. However, the significance of separation and purification are often relegated to a marginal role or overlooked completely despite this aspect being critical for potential scale up. It is well established that the synthesis of 5-hydroxymethylfurfural (HMF) from sugars in ionic liquid media is a valuable, sustainable and high-yielding chemical pathway, but product separation has always remained an unresolved issue. In this contribution, the separation of HMF and three of its derivatives, 2,5diformylfuran (DFF), 5-formyl-2-furancarboxylic acid (FFCA) and 2,5-furandicarboxylic acid (FDCA) from ionic liquids is analyzed. Various ionic liquids are screened in order to obtain an optimal separation process. The extraction of HMF is studied from the hydrophobic methyltrioctylammonium ionic liquids with water, obtaining a favorable partition coefficient for the aqueous phase. In contrast, its derivatives, DFF, FFCA and FDCA, can be easily separated by phase separation. DFF retains its sublimation attributes in the ionic liquid and can be readily separated in quantitative yields in high purity. This behavior is observed in ionic liquids but is not achievable in common organic solvents. FDCA and FFCA are separated by water addition and precipitation. It is found that less water is required for the precipitation of these compounds compared to dimethylsulfoxide (DMSO), which is a frequently employed reaction medium for their generation. The energy balance for regeneration of the ionic liquid after water addition is estimated using the enterprise ionic liquids database ILUAM. This study provides a set of solvent design guidelines for the selective synthesis, isolation and purification of these compounds in ionic liquids, aiding future reaction design.

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Section: Resultsmentioning

confidence: 99%

Strategies for the Separation of the Furanic Compounds HMF, DFF, FFCA, and FDCA from Ionic Liquids

Ghatta

Wilton‐Ely

Hallett

2019

ACS Sustainable Chem. Eng.

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“…All of the calculations regarding the acentric factors of different components/pseudocomponents and BIPs except for BIP solvent−HO can be found elsewhere. 38,41,42 In this study, the absolute average relative deviation (AARD) is used as the objective function to evaluate the prediction accuracy of the developed model in this work, which is expressed as follows:…”

Section: Mathematical Formulationsmentioning

confidence: 99%

“…Such tuned BIP solvent–HO is directly used for calculating the phase equilibria for the corresponding solvents−heavy oil/bitumen−water systems. All of the calculations regarding the acentric factors of different components/pseudocomponents and BIPs except for BIP solvent–HO can be found elsewhere. ,, …”

Section: Mathematical Formulationsmentioning

confidence: 99%

Quantification of Viscosity for Solvents−Heavy Oil/Bitumen Systems in the Presence of Water at High Pressures and Elevated Temperatures

Chen

Yang

2018

Ind. Eng. Chem. Res.

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In this study, a new and pragmatic methodology has been developed to accurately predict the viscosity for light solvents (i.e., methane, ethane, propane, n-butane, n-pentane, N 2 , and CO 2 )−heavy oil/bitumen/ water systems as a function of pressure in the temperature range of 287.9− 463.4 K. The LV and ALV (L is the oleic phase, V is the vapor phase, and A is the aqueous phase) phase equilibria of the aforementioned systems are calculated using the Peng−Robinson equation of state (PR EOS) with modified alpha functions and binary interaction parameters (BIPs). The six widely used mixing rules for predicting viscosity of solvents−heavy oil/ bitumen systems pertaining to vapor−liquid equilibria are compared and evaluated, while the linear mixing rule is used for hydrocarbons−water mixtures. Plus, effective density is for the first time successfully introduced into the volume-based mixing rules. The volume-based power law, weightbased power law, and weight-based Cragoe's mixing rules are found to well reproduce the viscosity for the aforementioned systems with AARDs of 15.5%, 19.0%, and 32.6%, respectively. Effective density rather than real density of dissolved gas(es) should be used for all of the volume-based mixing rules, while the adjustable parameter in the power law mixing rule has a potential to achieve high generalization if adequate measurements are made available. Although water has a lower diluting ability than other solvents in the same amount of dissolution, it can outperform methane and CO 2 in diluting heavy oil/bitumen at high temperatures due to its high solubility. Addition of water can reduce or increase the viscosity of a solvents−heavy oil/bitumen mixture, depending on the ability of solvents and water to dilute heavy oil/bitumen and effects of water on the solvent dissolution. Water molar fraction in feed can exert an effect on the mixture viscosity in LV equilibria through affecting the solvent dissolution but cannot impose an impact on the mixture viscosity at ALV equilibria.

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High Pressure Solubility of Light Gases (CH4, C2H6, C3H8, H2S, CO2, N2, Xe, Ar and Kr) and Certain Gas Mixtures in Water from Cubic Equations of State

2021

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Determination of mutual solubility between n-alkanes/n-alkylbenzenes and water by using Peng-Robinson equation of state with modified alpha functions and generalized BIP correlations

Cited by 5 publications

References 55 publications

Strategies for the Separation of the Furanic Compounds HMF, DFF, FFCA, and FDCA from Ionic Liquids

Strategies for the Separation of the Furanic Compounds HMF, DFF, FFCA, and FDCA from Ionic Liquids

Quantification of Viscosity for Solvents−Heavy Oil/Bitumen Systems in the Presence of Water at High Pressures and Elevated Temperatures

High Pressure Solubility of Light Gases (CH4, C2H6, C3H8, H2S, CO2, N2, Xe, Ar and Kr) and Certain Gas Mixtures in Water from Cubic Equations of State

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