Hydrogen/hydrocarbon phase equilibrium modelling with a cubic equation of state and a Monte Carlo method

Ferrando, Nicolas; Ungerer, Philippe

doi:10.1016/j.fluid.2007.03.016

Cited by 29 publications

(23 citation statements)

References 39 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The natural ensemble for a Monte Carlo simulation method is a canonical ensemble or NVT. Monte Carlo simulation methods are widely used for modeling vapor-liquid equilibrium and multiphase equilibrium, and studying solubility in supercritical fluids (Iwai et al, 1995;Errington et al, 1998;Iwai et al, 1998;Agrawal et al, 1999;Jorgensen and Duffy, 2000;Agrawal et al, 2001;Kamath and Potoff, 2006;Ferrando and Ungerer, 2007;Boulougouris et al, 2010;Bai and Siepmann, 2011;Stubbs, 2011;Zeng et al, 2014).…”

Section: Monte Carlo Simulation Methodsmentioning

confidence: 99%

Study of Solubility in Supercritical Fluids: Thermodynamic Concepts and Measurement Methods - A Review

Rad

Karimi-Sabet

Varaminian

2019

Braz. J. Chem. Eng.

View full text Add to dashboard Cite

Due to the importance of supercritical fluid technology (SFT) in different industries, it has been the subject of intense research in recent decades. Solubility is a key concept in SFT. In fact, obtaining knowledge about the theoretical concepts of solubility and related experimental measurement methods can be useful in developing and improving the quality of research in this field. This study reviews the fundamental knowledge of solubility in supercritical fluids and investigates the significant topics in this field, including high-pressure phase behavior, experimental measurement methods, modeling, and molecular simulation of solubility.

show abstract

Section: Monte Carlo Simulation Methodsmentioning

confidence: 99%

Study of Solubility in Supercritical Fluids: Thermodynamic Concepts and Measurement Methods - A Review

Rad

Karimi-Sabet

Varaminian

2019

Braz. J. Chem. Eng.

View full text Add to dashboard Cite

show abstract

“…Instead, the Grayson Streed model is often considered as a "reference" model to simulate hydrogen/hydrocarbon equilibrium. However, it performs poorly for the mixtures involving heavy hydrocarbons (Ferrando and Ungerer, 2007). Hence this model is not the most adequate to predict phase equilibrium data in the operating conditions of hydrotreatments of heavy cuts.…”

Section: Molecular Weight Suggests a Simple Improvement To The Modelmentioning

confidence: 97%

“…However, the parameters of these models have been adjusted in a restricted temperature range and for a limited number of hydrocarbons for which experimental data were available. As a result, an extrapolation of these interaction coefficients for higher temperatures such as those encountered in hydrotreatment conditions may be questionable (Ferrando and Ungerer, 2007).…”

Section: Molecular Weight Suggests a Simple Improvement To The Modelmentioning

confidence: 99%

“…In a similar way as what is conventionally done in molecular simulation techniques (Ferrando and Ungerer, 2007), a group-contribution type approach is proposed. However, these molecular tools, although very promising, require a molecular description of the fluids, which is generally hard to realize for heavy petroleum fractions.…”

Section: Molecular Weight Suggests a Simple Improvement To The Modelmentioning

confidence: 99%

See 1 more Smart Citation

Improving the Modeling of Hydrogen Solubility in Heavy Oil Cuts Using an Augmented Grayson Streed (AGS) Approach

Torres

Hemptinne

Мачин

2013

Oil Gas Sci. Technol. – Rev. IFP Energies nouvelles

View full text Add to dashboard Cite

est souvent préconisée dans l'industrie pour calculer la solubilité de l'hydrogène dans des coupes pétrolières. Il se fait cependant que sa précision se dégrade rapidement pour les coupes lourdes. Une amélioration est proposée dans ce travail, basée sur l'ajout d'un terme de Flory dans le calcul du coefficient d'activité. L'étude de la solubilité de l'hydrogène dans les n-alcanes du n-C 7 au n-C 36 fait apparaître que la constante de Henry diminue avec la masse molaire. L'analyse de ce comportement suggère la présence d'une déviation entropique à l'idéalité non prise en compte dans le modèle des solutions régulières. L'utilisation d'une correction de Flory permet de garder l'aspect prédictif du modèle. Elle nécessite néanmoins un nouveau calage de certains paramètres de la corrélation d'origine pour l'hydrogène. Le modèle qui résulte se comporte mieux pour les composés lourds et aromatiques. La qualité du nouveau modèle de Grayson Streed Augmenté (GSA) est évaluée sur des données de solubilité d'hydrogène dans des coupes pétrolières issues de Cai et al. [Cai H.Y. et al. (2001) Fuel 80, 1055-1063 ainsi que Lin et al. [Lin H.M. et al. (1981) Ind. Eng. Chem. Process Des. Dev. 20, 2, 253-256]. L'importance de la caractérisation de ces coupes est mise en avant. Une analyse de sensibilité montre qu'une perturbation du paramètre de solubilité a un effet beaucoup plus important que pour les autres paramètres. Il en résulte qu'un grand soin doit être apporté au calcul de cette grandeur. La prédiction de la solubilité de l'hydrogène dans des fractions pétrolières lourdes et dans des charbons liquéfiés a été améliorée par rapport au modèle de Grayson Streed : une déviation absolue moyenne de 30 % est obtenue pour GSA, à comparer avec 55 % avec la méthode GS, avec les données utilisées dans un domaine de 80-380 °C et 6,3-258,9 bar. [Grayson H.G. and Streed C.W. (1963) 6th World Petroleum Congress, Frankfurt am Main, Germany, 19-26 June, pp. 169-181] Abstract -Improving the Modeling of Hydrogen Solubility in Heavy Oil Cuts Using an Augmented Grayson Streed (AGS) Approach -The Grayson Streed (GS) method

show abstract

“…Several thermodynamic models which allow calculation of hydrogen/hydrocarbons phase equilibrium for conventional hydrotreating processes exist. Typical examples are the Grayson Streed method (GS) [7], the cubic equations of state (eos) like Soave -Redlich -Kwong (SRK) and Peng Robinson (PR) [8]. GS doesn't require any adjustable parameter which makes it fully predictive, but is only adapted to hydrocarbon solvents.…”

Section: Introductionmentioning

confidence: 99%

Use of a non additive GC-PPC-SAFT equation of state to model hydrogen solubility in oxygenated organic compounds

Trinh

Passarello

Hemptinne

et al. 2016

Fluid Phase Equilibria

View full text Add to dashboard Cite

International audienceThe equation of state based on the Group Contribution – Polar Perturbed Chain – Statistical Associating Fluid Theory (GC-PPC-SAFT), which is PC-SAFT combined with the group contribution proposed by Tamouza et al., Fluid Phase Equilib. 2004;222-223:67-76 and a polar term developed by Nguyen Huynh et al., Fluid Phase Equilib. 2008;264(1-2):62-75, is employed here to model the solubility of hydrogen in oxygenated compounds mixtures such as alcohols, ethers, diols, aldehydes. Our analysis shows that in such systems, the gas solubility may be driven by available volume effects. For this reason, a modified version of this equation of state taking into account non-additive segment diameters, is used in this work. Systematic tests are performed on binary mixtures and a predictive scheme is proposed. A correlation based on the group contribution method is also suggested as a predictive way to determine the non-additive parameter (l ij). Correlations and predictions are qualitatively and quantitatively satisfactory. The deviations are within the experimental uncertainty (~10%)

show abstract

Hydrogen/hydrocarbon phase equilibrium modelling with a cubic equation of state and a Monte Carlo method

Cited by 29 publications

References 39 publications

Study of Solubility in Supercritical Fluids: Thermodynamic Concepts and Measurement Methods - A Review

Study of Solubility in Supercritical Fluids: Thermodynamic Concepts and Measurement Methods - A Review

Improving the Modeling of Hydrogen Solubility in Heavy Oil Cuts Using an Augmented Grayson Streed (AGS) Approach

Use of a non additive GC-PPC-SAFT equation of state to model hydrogen solubility in oxygenated organic compounds

Contact Info

Product

Resources

About