Thermodynamic Characterization of Heavy Petroleum Fluids Using Group Contribution Methods

Carreón‐Calderón, Bernardo; Uribe-Vargas, Verónica; Ramírez-de-Santiago, Mario; Ramírez-Jaramillo, Edgar

doi:10.1021/ie403967z

Cited by 16 publications

(15 citation statements)

References 42 publications

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“…Previous authors focused mostly on petrochemical systems [7][8][9][10][11][12][13][14] and wood tars 15 and applied a pseudo-component approach. This differs substantially from the NEAT approach, which aims at predicting a property of a single target component using a group contribution method.…”

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confidence: 99%

Three-dimensional phase field modeling of inhomogeneous gas-liquid systems using the PeTS equation of state

Diewald

Heier

Horsch

et al. 2018

The Journal of Chemical Physics

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Recently, an equation of state (EoS) for the Lennard-Jones truncated and shifted (LJTS) fluid has become available. As it describes metastable and unstable states well, it is suited for predicting density profiles in vapor-liquid interfaces in combination with density gradient theory (DGT). DGT is usually applied to describe interfaces in Cartesian one-dimensional scenarios. In the present work, the perturbed LJ truncated and shifted (PeTS) EoS is implemented into a three-dimensional phase field (PF) model which can be used for studying inhomogeneous gas-liquid systems in a more general way. The results are compared with the results from molecular dynamics simulations for the LJTS fluid that are carried out in the present work and good agreement is observed. The PF model can therefore be used to overcome the scale limit of molecular simulations. A finite element approach is applied for the implementation of the PF model. This requires the first and second derivatives of the PeTS EoS which are calculated using hyper-dual numbers. Several tests and examples of applications of the new PeTS PF model are discussed.

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confidence: 99%

Three-dimensional phase field modeling of inhomogeneous gas-liquid systems using the PeTS equation of state

Diewald

Heier

Horsch

et al. 2018

The Journal of Chemical Physics

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“…Carreón-Calderón et al (2012 have suggested two group contribution methods; Joback-Reid (JR) (Joback and Reid, 1987) and Marrero-Gani (MG) (Marrero and Gani, 2001). JR method was suggested to simulate VLE of light petroleum fluids (Uribe-Vargas et al, 2016), while MG method showed better functionality in heavy petroleum fluids heavier than 14 API (Carreón-Calderón et al, 2014). In the latter, the C 7+ fraction, which has unknown composition, was split in 3, 6 and 9 pseudocomponents, founding no significant difference between calculations and experiments regardless of the fraction splitting.…”

Section: Characterization Proceduresmentioning

confidence: 99%

“…They used selected functional groups to assign a hypothetical chemical structure to an undefined petroleum fraction by a minimization process of its corresponding Gibbs free energy. This methodology was applied to simulate VLE of heavy (Carreón-Calderón et al, 2014) and light hydrocarbons (Uribe-Vargas et al, 2016). Good results were achieved in both cases without making use of correlations to calculate critical properties or adjusted binary interaction parameters.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen Solubility in Heavy Undefined Petroleum Fractions Using Group Contributions Methods

Aguilar-Cisneros

Uribe-Vargas

Carreón‐Calderón

et al. 2017

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

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-Hydrogen solubility in heavy undefined petroleum fractions is estimated by taking as starting point a method of characterization based on functional groups [Carreón-Calderón et al. (2012) Ind. Eng. Chem. Res. 51, 14188-14198]. Such method provides properties entering into equations of states and molecular pseudostructures formed by non-integer numbers of functional groups. Using Vapor-Liquid Equilibria (VLE) data from binary mixtures of known compounds, interaction parameters between hydrogen and the calculated functional groups were estimated. Besides, the incorporation of the hydrogen-carbon ratio of the undefined petroleum fractions into the method allows the corresponding hydrogen solubility to be properly estimated. This procedure was tested with seven undefined petroleum fractions from 27 to 6 API over wide ranges of pressure and temperature (323.15 to 623.15 K). The results seem to be in good agreement with experimental data (overall Relative Average Deviation, RAD < 15%).Résumé -Solubilité de l'hydrogène dans des fractions indéfinies du pétrole lourd à l'aide de la méthode de contribution de groupes -La solubilité de l'hydrogène dans des fractions indéfinies du pétrole lourd est estimée en prenant comme point de départ la méthode de contribution de groupes [Carreón-Calderón et al. (2012) Ind. Eng. Chem. Res. 51, 14188-14198]. Cette méthode fournit les paramètres d'entrée de l'équation d'état et une pseudo-structure moléculaire formée par des nombres non entiers pour les groupes fonctionnels. En utilisant les données de l'équilibre liquide-vapeur des mélanges binaires de composants connus, les paramètres d'interaction entre l'hydrogène et les groupes fonctionnels sont déterminés. En plus, l'incorporation du rapport hydrogène-carbone des fractions indéfinies du pétrole dans la méthode décrite permet d'estimer correctement la solubilité de l'hydrogène. Cette méthode a été testée avec sept fractions indéfinies de densité API de 6 à 27, et sur une large plage de pressions et de températures (323.15 à 623.15 K). Les résultats montrent un bon accord avec les données expérimentales (erreur moyenne relative globale < 15 %).

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“…Research of the GCM keeps attracting increasing attention in these years. The applications of the GCM have extended to the determination of thermal conductivity of liquid chemicals 20 , the prediction of enthalpy of fusion of pure compounds 21 , the radiative efficiency estimation of organic substance 22 , as well as the fields of heavy petroleum fluids 23 , vegetable oils, and biodiesel 24 . Moreover, a great part of the recent researches on the GCM focuses on the applications of ionic liquids [25][26][27][28][29][30][31] .…”

Section: Introductionmentioning

confidence: 99%

Systematic Verification and Correction of the Group Contribution Method for Estimating Chemical Reaction Heats

Wang¹,

天津大学化工学院²,

Hao³

et al. 2016

Acta Physico-Chimica Sinica

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Reaction heat (Q) is an important parameter in chemical thermodynamics that is widely used in the hazard evaluation and safety design of chemical processes. Reaction heats can be obtained by either calorimetry or estimation. Calorimetry is generally more accurate, but is time-consuming, and sometimes precluded by the experimental conditions. By comparison, estimation techniques are quick and convenient, but are necessarily less accurate. The group contribution method (GCM) is one of the most commonly used estimation techniques. To investigate the accuracy of the estimations and make a primary screening of reaction heats for the industrial application of the GCM, calorimetric measurements of 33 reactions of 11 reaction types, including hydrogenation, reduction, nitration, oxidation, amidation, amination, ester hydrolysis, nitrogen substitution, ring-opening, and esterification, were conducted. The 33 reaction heats were also estimated by the GCM, and were compared with the calorimetric results. The relative errors between calorimetry (Qcalorimetry) and the GCM (QGCM) were also summarized for the different types of reactions. According to the range of relative errors, the reaction types were divided into different groups for calibrating QGCM to Qcalorimetry. Some recommended correction coefficients were proposed to correct QGCM to Qrecommended (Qr) for the different types of reactions, which could be employed in industrial settings where 1404 WANG Rui et al.: Systematic Verification and Correction of the GCM for Estimating Chemical Reaction Heats No.6

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Thermodynamic Characterization of Heavy Petroleum Fluids Using Group Contribution Methods

Cited by 16 publications

References 42 publications

Three-dimensional phase field modeling of inhomogeneous gas-liquid systems using the PeTS equation of state

Three-dimensional phase field modeling of inhomogeneous gas-liquid systems using the PeTS equation of state

Hydrogen Solubility in Heavy Undefined Petroleum Fractions Using Group Contributions Methods

Systematic Verification and Correction of the Group Contribution Method for Estimating Chemical Reaction Heats

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