Description of the thermodynamic properties and fluid‐phase behavior of aqueous solutions of linear, branched, and cyclic amines

Perdomo, Felipe A.; Khalit, Siti H.; Adjiman, Claire S.; Galindo, Amparo; Jackson, George

doi:10.1002/aic.17194

Cited by 15 publications

(8 citation statements)

References 79 publications

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“…Moreover, the number and type of sites at which the highly directional association bonds can occur must also be chosen for each functional group. Primary amines have been modeled with one electron donor (“e”) and two electron acceptor (“H”) sites, ,,,− or one e-site and one H-site. ,− The former is referred to as a 3-site association scheme, whereas the latter is a 2-site scheme. Both options are illustrated in Figure .…”

Section: Methodsmentioning

confidence: 99%

Toward Nonaqueous Alkanolamine-Based Carbon Capture Systems: Parameterizing Amines, Secondary Alcohols, and Carbon Dioxide-Containing Systems in s-SAFT-γ Mie

Schulze-Hulbe,

Shaahmadi,

Burger

et al. 2023

Ind. Eng. Chem. Res.

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Replacement of aqueous alkanolamine-based carbon capture fluids with nonaqueous alternatives may be a promising route to reduce the energy requirements of current postcombustion carbon capture processes. In line with this, the s-SAFT-γ Mie predictive group contribution Equation of State is developed toward a description of the thermodynamic properties of nonaqueous alkanolamine-based carbon capture systems in this work. A consistent and systematic methodology is used to develop s-SAFT-γ Mie group interaction parameters required for modeling these systems. This entails extending the model to the primary amine (CH 2 NH 2 /NH 2 ) and secondary alcohol (CHOH) groups, as well as their interactions with the n-alkane (CH 2 and CH 3 ) and primary alcohol (CH 2 OH/OH) groups. Parameters were also developed for the interactions of CO 2 with the n-alkane, primary alcohol, and secondary alcohol groups, respectively. The model, with its active parameter sets, generally provides a robust description of the phase equilibria of the systems considered. This renders the developed parameters suitable for expanding the model to ternary-component alkanolamine-based nonaqueous carbon capture systems in further work.

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Section: Methodsmentioning

confidence: 99%

Toward Nonaqueous Alkanolamine-Based Carbon Capture Systems: Parameterizing Amines, Secondary Alcohols, and Carbon Dioxide-Containing Systems in s-SAFT-γ Mie

Schulze-Hulbe,

Shaahmadi,

Burger

et al. 2023

Ind. Eng. Chem. Res.

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“…Since SAFT-γ Mie’s inception, it has been parametrized for a plethora of chemical families. These include linear and branched alkanes and alkenes, n -alkylbenzenes and esters, ,, carboxylic acids, , alcohols, ketones, , amines, and electrolyte solutions . The model has been applied to numerous industry-specific systems, including active pharmaceutical ingredients in aqueous solutions, aqueous amine solutions for CO 2 capture, and biodiesel systems .…”

Section: Introductionmentioning

confidence: 99%

Extending the Structural (s)-SAFT-γ Mie Equation of State to Primary Alcohols

Schulze-Hulbe

Shaahmadi

Burger

et al. 2022

Ind. Eng. Chem. Res.

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features a modification to SAFT-γ Mie's chain term, which enables differentiation between the properties of structural isomers. This work now extends structural (s)-SAFT-γ Mie to the (CH 2 OH) functional group in linear primary alcohols. s-SAFT-γ Mie's descriptions of the pure component properties of primary alcohols are either equivalent to or better than those obtained with SAFT-γ Mie. Furthermore, s-SAFT-γ Mie primary alcohol/n-alkane VLE predictions are robust and generally more accurate than those obtained with SAFT-γ Mie. Conversely, SAFT-γ Mie's primary alcohol/n-alkane LLE predictions are more accurate. The differences observed between the models are likely attributable to alternate parametrization strategies employed. Excess enthalpy predictions of both models are qualitatively correct. The s-SAFT-γ Mie CH 2 OH parameters provide a robust foundation for extending the model to other chemical families.

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“…As it can be inferred, the PPR-78 generally performs better than SAFT-γ Mie for bubble-point compositions. This may be because VLE data for the (CO 2 + methylcyclohexane) system were regressed in the determination of the PPR-78 group parameters, whereas in the SAFT-γ Mie, the unlike dispersion energy parameters between CO 2 and the cyclic CH 2 have been obtained only using CO 2 + cyclohexane and CO 2 + cyclopentane systems. , Although the authors indeed used CO 2 + methylcyclohexane for the calculation ε kl of CO 2 and the cyclic CH. Again, one can observe overprediction of the critical pressure for both models.…”

Section: Results and Discussionmentioning

confidence: 99%

Saturated-Phase Densities of (CO₂ + Methylcyclohexane) at Temperatures from 298 to 448 K and Pressures up to the Critical Pressure

Sánchez-Vicente¹,

Trusler

2021

J. Chem. Eng. Data

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This work reports saturated-phase densities for the CO 2 + methylcyclohexane system at temperatures between 298 and 448 K and at pressures up to the critical pressure. The densities were measured with a standard uncertainty of <1.5 kg• m −3 and were fitted along isotherms with a recently developed nonlinear empirical correlation with an absolute average deviation (Δ AAD ) of about 1.5 kg•m −3 . This empirical correlation also allowed the estimation of the critical pressure and density at each temperature, and the obtained critical pressures were found to be in close agreement with previously published data. We also compare both our density data and vapor−liquid equilibrium (VLE) data from the literature with the predictions from two models: PPR-78 and SAFT-γ Mie. The results show that densities were predicted better with SAFT-γ Mie than with PPR-78, whereas PPR-78 generally performed better for VLE. This could indicate that some of the unlike parameters of SAFT-γ Mie could be further optimized.

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Description of the thermodynamic properties and fluid‐phase behavior of aqueous solutions of linear, branched, and cyclic amines

Cited by 15 publications

References 79 publications

Toward Nonaqueous Alkanolamine-Based Carbon Capture Systems: Parameterizing Amines, Secondary Alcohols, and Carbon Dioxide-Containing Systems in s-SAFT-γ Mie

Toward Nonaqueous Alkanolamine-Based Carbon Capture Systems: Parameterizing Amines, Secondary Alcohols, and Carbon Dioxide-Containing Systems in s-SAFT-γ Mie

Extending the Structural (s)-SAFT-γ Mie Equation of State to Primary Alcohols

Saturated-Phase Densities of (CO₂ + Methylcyclohexane) at Temperatures from 298 to 448 K and Pressures up to the Critical Pressure

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Description of the thermodynamic properties and fluid‐phase behavior of aqueous solutions of linear, branched, and cyclic amines

Cited by 15 publications

References 79 publications

Toward Nonaqueous Alkanolamine-Based Carbon Capture Systems: Parameterizing Amines, Secondary Alcohols, and Carbon Dioxide-Containing Systems in s-SAFT-γ Mie

Toward Nonaqueous Alkanolamine-Based Carbon Capture Systems: Parameterizing Amines, Secondary Alcohols, and Carbon Dioxide-Containing Systems in s-SAFT-γ Mie

Extending the Structural (s)-SAFT-γ Mie Equation of State to Primary Alcohols

Saturated-Phase Densities of (CO2 + Methylcyclohexane) at Temperatures from 298 to 448 K and Pressures up to the Critical Pressure

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Saturated-Phase Densities of (CO₂ + Methylcyclohexane) at Temperatures from 298 to 448 K and Pressures up to the Critical Pressure