Predictive method of hydrogen solubility in heavy petroleum fractions using EOS/GE and group contributions methods

Aguilar-Cisneros, Humberto; Carreón‐Calderón, Bernardo; Uribe-Vargas, Verónica; Domínguez-Esquivel, José Manuel; Ramírez-de-Santiago, Mario

doi:10.1016/j.fuel.2018.03.116

Cited by 18 publications

(5 citation statements)

References 44 publications

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“…In addition to the COSMO-RS-based calculations, we have also calculated the H 2 solubilities at 1.50 MPa pressure and different temperatures by using a Peng–Robinson cubic equation of state (PR-EOS) within the nonclassical mixing rules framework, in this case Huron-Vidal’s mixing rule (Table ); details of this approach are found in ref . The comparison of PR-EOS with COSMO-RS results indicates that the lowest relative deviation, 29.6%, was obtained for n -hexadecane at 353.2 K, and the greatest obtained was 224.44% for n -nonane at 453.2 K. Although these differences are large, both results agree in that, at fixed temperature and pressure, the H 2 solubility increases with the chain length of the alkyl solvents, as it was observed in the literature for other molecules containing alkylic chains. ,− , This fact reveals that, even H 2 as a nonpolar molecule sufficiently polarizes when it approaches the alkyl’s positive hydrogen to have an attractive interaction with the solvent.…”

Section: Results and Discussionmentioning

confidence: 99%

“…These results indicated that at low pressures, the temperature had little effect on H 2 solubility, while under high pressures, H 2 solubility increases with increasing temperature. Recently, Aguilar-Cisneros et al 19 developed a method for predicting hydrogen solubility in heavy petroleum fractions with the use of the Peng−Robinson cubic equation of state (EOS) combined with the UNIQUAC functional-group activity coefficients (UNIFAC) solution model (EOS/G E ) and group contributions methods. This demonstrates that the characterization process is subjected to the hydrogen-to-carbon ratio (HCR) constraint, which leads to chemical pseudostructures richer in aromatics, thus obtaining an agreement with real data on H 2 solubility in petroleum fractions.…”

Section: Introductionmentioning

confidence: 99%

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H₂ Solubility in Hydrocarbons Calculated by the COSMO-RS Method

Hernández-Bravo

Oviedo‐Roa

Martínez-Magadán

et al. 2019

Ind. Eng. Chem. Res.

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The solubility of H 2 in alkylic and aromatic hydrocarbons was quantum-chemical theoretically calculated through the conductor-like screening model for real solvents (COSMO-RS). The results show that COSMO-RS provides qualitative values of the H 2 solubilities and describes correctly their increasing trends with temperature, pressure, alkylicchain length, and number of aromatic rings. The H 2 solubility is explained in terms of the screening charge density, that is, the small polarizations of H 2 and hydrocarbons suffice for them to attractively interact. Solubility parameters give additional support to these results.

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Section: Results and Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

H₂ Solubility in Hydrocarbons Calculated by the COSMO-RS Method

Hernández-Bravo

Oviedo‐Roa

Martínez-Magadán

et al. 2019

Ind. Eng. Chem. Res.

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“…Another pressure-explicit EOS established by Demetriades and Graham should be acknowledged for CCS pipeline transport . The industrially recognized cubic EOS, such as Soave–Redlich–Kwong (SRK) and Peng–Robinson (PR), have been extensively used for these systems, completing experimental measurements to calculate phase equilibria and critical properties of binary mixtures with H 2 , − as well as derivative and transport properties. − Despite the success of cubic equations for describing H 2 -related fluid mixtures, the theory depends on the additional parameters regressed to extensive collections of experimental data, in which the extrapolation under other thermodynamic conditions remains unidentified. In addition, the accuracy of these equations decreases when predicting the behavior of substances that form strong associations between molecules, as classical EOS were developed by considering only dispersion forces.…”

Section: Introductionmentioning

confidence: 99%

Assessing Thermodynamics Models for Phase Equilibria and Interfacial Properties Relevant to the Hydrogenation of Carbon Dioxide

Cea-Klapp,

González-Barramuño,

Gajardo-Parra

et al. 2024

Ind. Eng. Chem. Res.

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The catalytic hydrogenation of carbon dioxide has become a novel technology of economic and environmental interest that allows the production of value-added products as energy alternatives to the current demand. As product distributions are highly dependent on process conditions such as reaction temperature, pressure, and H 2 /CO 2 ratio, it is necessary to have reliable thermodynamic models that can characterize mixtures of reactants with products over a wide range of conditions. In this contribution, the accuracy of two hydrogen models applied through equations of state (EOS) framed within variations of the statistical associating fluid theory (SAFT) is compared. These models include perturbed-chain SAFT (PC-SAFT) EOS and SAFT of variable range and Mie potential (SAFT-VR Mie) EOS. This is accomplished by the depiction of the thermodynamic behavior of mixtures of hydrogen in the context of the hydrogenation of carbon dioxide, estimating the thermodynamic behavior of the relevant mixtures. In all of the cases, zero values for the binary adjustable parameters have been implemented, and both models of hydrogen were fitted from a hydrogen+decane mixture. Available experimental data of high-pressure phase equilibria, critical loci, and interfacial tensions is used to determine the accuracy of the hydrogen models by contrasting their respective predictive capabilities, determining that the overall performance of the one applied in the SAFT-VR Mie EOS is inferior compared to the PC-SAFT one. The average absolute deviations between model calculations and experimental data for vapor−liquid equilibrium are 35.8 % (pressure), 3.10 % (liquid composition), and 2.60 % (vapor composition) for PC-SAFT, and 26.3, 3.27, and 2.65% for SAFT-VR Mie, respectively.

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“…Also Qian et al [19] studied the phase equilibria of hydrogen-ethylene, hydrogen-propylene and hydrogen-1-hexene systems using the PR equation with binary interaction parameter obtained by group contribution method [10]. Aguilar-Cisneros et al [1,2] investigated the solubility of hydrogen in heavy oil cuts by combining the PR and UNI-FAC model (Universal Quasi-Chemical Functional Group Activity Coefficients), with an overall error near to 15%. Torres et al [30] presented augmented Grayson-Streed model for predicting hydrogen solubility in normal alkanes and aromatics by studying the hydrogen solubility in these hydrocarbons using the Grayson-Streed [29] model.…”

Section: Introductionmentioning

confidence: 99%

Correlation and prediction of solubility of hydrogen in alkenes and its dissolution properties

2021

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In this work, solubility of hydrogen in some alkenes was investigated at different temperatures and pressures. Solubility values were calculated using the Peng–Robinson equation of state. Binary interaction parameters were calculated using fitting the equation of state on experimental data, Group contribution method and Moysan correlations and total average absolute deviation for these methods was 3.90, 17.60 and 13.62, respectively. Because hydrogen solubility in Alkenes is low, Henry’s law for these solutions were investigated, too. Results of calculation showed with increasing temperature, Henry’s constant was decreased. The temperature dependency of Henry’s constants of hydrogen in ethylene and propylene was higher than to other alkenes. In addition, using Van’t Hoff equation, the thermodynamic parameters for dissolution of hydrogen in various alkenes were calculated. Results indicated that the dissolution of hydrogen was spontaneous and endothermic. The total average of dissolution enthalpy ($${\Delta H}^{^\circ }$$ Δ H ∘ ) and Gibbs free energy ($${\Delta G}^{^\circ }$$ Δ G ∘ ) for these systems was 3.867 kJ/mol and 6.361 kJ/mol, respectively. But dissolution of hydrogen in almost of alkenes was not an entropy-driven process.

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Predictive method of hydrogen solubility in heavy petroleum fractions using EOS/GE and group contributions methods

Cited by 18 publications

References 44 publications

H₂ Solubility in Hydrocarbons Calculated by the COSMO-RS Method

H₂ Solubility in Hydrocarbons Calculated by the COSMO-RS Method

Assessing Thermodynamics Models for Phase Equilibria and Interfacial Properties Relevant to the Hydrogenation of Carbon Dioxide

Correlation and prediction of solubility of hydrogen in alkenes and its dissolution properties

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Predictive method of hydrogen solubility in heavy petroleum fractions using EOS/GE and group contributions methods

Cited by 18 publications

References 44 publications

H2 Solubility in Hydrocarbons Calculated by the COSMO-RS Method

H2 Solubility in Hydrocarbons Calculated by the COSMO-RS Method

Assessing Thermodynamics Models for Phase Equilibria and Interfacial Properties Relevant to the Hydrogenation of Carbon Dioxide

Correlation and prediction of solubility of hydrogen in alkenes and its dissolution properties

Contact Info

Product

Resources

About

H₂ Solubility in Hydrocarbons Calculated by the COSMO-RS Method

H₂ Solubility in Hydrocarbons Calculated by the COSMO-RS Method