Prediction of Vapor–Liquid Equilibrium and Thermodynamic Properties of Natural Gas and Gas Condensates

Novak, Nefeli; Louli, Vasiliki; Voutsas, Epaminondas

doi:10.1021/acs.iecr.9b00756

Cited by 9 publications

(4 citation statements)

References 127 publications

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“…Cubic equations of state have been extensively studied since van der Waals proposed his famous equation in 1873, and they are still the most popular method for the correlation and prediction of phase equilibria and mixture properties, with many practical applications [ 4 , 26 ]. They provide the best combination of precision, simplicity, reliability, and computation speed, and they continue to be effective and simple tools for calculating the phase behavior of many systems, including complex mixtures such as petroleum fluids, regardless of their known limitations [ 26 , 27 , 28 ].…”

Section: Modellingmentioning

confidence: 99%

The Effect of Functional Groups on the Phase Behavior of Carbon Dioxide Binaries and Their Role in CCS

Sima

Secuianu

2021

Molecules

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In recent years we have focused our efforts on investigating various binary mixtures containing carbon dioxide to find the best candidate for CO2 capture and, therefore, for applications in the field of CCS and CCUS technologies. Continuing this project, the present study investigates the phase behavior of three binary systems containing carbon dioxide and different oxygenated compounds. Two thermodynamic models are examined for their ability to predict the phase behavior of these systems. The selected models are the well-known Peng–Robinson (PR) equation of state and the General Equation of State (GEOS), which is a generalization for all cubic equations of state with two, three, and four parameters, coupled with classical van der Waals mixing rules (two-parameter conventional mixing rule, 2PCMR). The carbon dioxide + ethyl acetate, carbon dioxide + 1,4-dioxane, and carbon dioxide + 1,2-dimethoxyethane binary systems were analyzed based on GEOS and PR equation of state models. The modeling approach is entirely predictive. Previously, it was proved that this approach was successful for members of the same homologous series. Unique sets of binary interaction parameters for each equation of state, determined for the carbon dioxide + 2-butanol binary model system, based on k12–l12 method, were used to examine the three systems. It was shown that the models predict that CO2 solubility in the three substances increases globally in the order 1,4-dioxane, 1,2-dimethoxyethane, and ethyl acetate. CO2 solubility in 1,2-dimethoxyethane, 1.4-dioxane, and ethyl acetate reduces with increasing temperature for the same pressure, and increases with lowering temperature for the same pressure, indicating a physical dissolving process of CO2 in all three substances. However, CO2 solubility for the carbon dioxide + ether systems (1,4-dioxane, 1,2-dimethoxyethane) is better at low temperatures and pressures, and decreases with increasing pressures, leading to higher critical points for the mixtures. By contrast, the solubility of ethyl acetate in carbon dioxide is less dependent on temperatures and pressures, and the mixture has lower pressures critical points. In other words, the ethers offer better solubilization at low pressures; however, the ester has better overall miscibility in terms of lower critical pressures. Among the binary systems investigated, the 1,2-dimethoxyethane is the best solvent for CO2 absorption.

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Section: Modellingmentioning

confidence: 99%

The Effect of Functional Groups on the Phase Behavior of Carbon Dioxide Binaries and Their Role in CCS

Sima

Secuianu

2021

Molecules

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“…SAFT framework allows the explicit consideration of governing intermolecular interactions, such as dispersive, associating, polar, and others, expanding the range of fluids that can be modeled. For instance, several authors have used a variety of SAFT-based EOSs to examine the phase equilibria of a range of compounds, such as CO 2 , CO, CH 4 , N 2 , paraffins, olefins, water, and others, on their mixtures with H 2 , accurately and robustly, using transferable binary interaction parameters. − All of the quoted models have demonstrated successful and accurate performance in CO 2 storage and transportation applications. Nonetheless, these models have not been further utilized in a predictive manner for a systematic investigation of the modeling of H 2 -rich systems relevant to the CCU process.…”

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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“…Alternatively, predictive and accurate molecular-based EoSs belonging to the statistical associating fluid theory (SAFT) approach seem to be an attractive option balancing rigorous theoretical formulation capable of accounting for the unique behavior of H 2 and its asymmetrical mixtures and rapid performance suitable for engineering applications. , These models are capable of accurately capturing the physical nature of fluids in a representative manner and easily integrated with other theories at the same level of approximation to calculate a wide range of thermodynamic and transport properties. SAFT-based EoSs have demonstrated successful and accurate performance in applications related to natural gas and CO 2 transportation, − promising a similar level of success in modeling H 2 -rich systems relevant to natural gas transmission, which up to this stage remains to be done.…”

Section: Introductionmentioning

confidence: 99%

Accurate Predictions of the Effect of Hydrogen Composition on the Thermodynamics and Transport Properties of Natural Gas

Alkhatib

Alhajaj

Almansoori

et al. 2022

Ind. Eng. Chem. Res.

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This work demonstrates the need for accurate thermodynamic models to reliably quantify changes in the thermophysical properties of natural gas when blended with hydrogen. For this purpose, a systematic evaluation was carried out on the predictive accuracy of three well-known models, the Peng−Robinson equation of state (EoS), the multiparameter empirical GERG-2008 model, and the molecular-based polar soft-SAFT EoS, in describing the thermodynamic behavior of mixtures of hydrogen with commonly found components in natural gas. Deviations between the calculated properties and experimental data for phase equilibria, critical loci, second-order derivative properties and viscosities are used to determine the accuracy of the models, with polar soft-SAFT performing either equally or better than the other two examined models. The evaluation for the effect of H 2 content on the properties of methane, simulated as natural gas at conditions for transportation, reveals higher changes in blend density and speed of sound with increasing H 2 content within 5% change per 5 mol % H 2 added, while viscosity is the least affected property, changing by 0.4% for every 5 mol % H 2 .

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Prediction of Vapor–Liquid Equilibrium and Thermodynamic Properties of Natural Gas and Gas Condensates

Cited by 9 publications

References 127 publications

The Effect of Functional Groups on the Phase Behavior of Carbon Dioxide Binaries and Their Role in CCS

The Effect of Functional Groups on the Phase Behavior of Carbon Dioxide Binaries and Their Role in CCS

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

Accurate Predictions of the Effect of Hydrogen Composition on the Thermodynamics and Transport Properties of Natural Gas

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