Estimation of Properties of Pure Organic Substances with Group and Pair Contributions

Ourique, J.E.S.; Telles, A. Silva

doi:10.1590/s0104-66321997000200005

Cited by 4 publications

(4 citation statements)

References 19 publications

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“…A nearly linear variation of this property with the increasing number of carbons can be seen, since the value for T bi increased, and consequently the value for ρ i rose. Therefore, as confirmed by Ourique and Telles (1997), it is reasonable to state that the estimation of ω ac must be a function of the structural and functional groups, but correlations to relate the structures and ω ac are often limited to specific hydrocarbon compounds.…”

Section: Data For the Pseudocritical Properties Of High-boilingpoint mentioning

confidence: 99%

Overview and Computational Approach for Studying the Physicochemical Characterization of High-Boiling-Point Petroleum Fractions (350°C⁺)

Tovar

Maciel

Filho

et al. 2012

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

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Résumé -Approche informatique pour l'étude des propriétés physico-chimiques de fraction pétrolière lourde (350 °C + ) -Le traitement et la valorisation des fractions pétrolières lourdes nécessitent une étude très détaillée dans la mesure où le pétrole contient un très grand nombre de composants différents (paraffines, oléfines, naphtènes, arômes). Afin de caractériser les fractions, il est indispensable de déterminer les propriétés thermodynamiques et thermophysiques des différents éléments. Ce travail présente une approche informatique qui peut être utilisée pour l'évaluation et l'estimation des propriétés des fractions pétrolières lourdes. La fraction pétrolière est divisée en un nombre arbitraire de pseudo-composants. Des cas d'étude ont été illustrés pour trois résidus lourds, issus d'un nombre égal de pétroles bruts "X, Y et Z". La procédure nécessite en entrée le point d'ébullition, la courbe de distillation et la densité volumique de l'ensemble de la fraction lourde. Les méthodes existantes, issues des corrélations disponibles dans la littérature et des standards industriels, ont été principalement employées pour estimer les propriétés basiques (le point d'ébullition normal, la densité et facteur de caractérisation de Watson), les propriétés thermodynamiques (masse molaire et propriétés critiques) et les propriétés thermophysiques (viscosité cinématique, conductivité thermique, capacité calorifique et pression de vapeur saturante). La méthode développée s'est montrée être un outil efficace pour calculer les propriétés des fractions pétrolières avec précision, quand les informations de départ sont disponibles. La prédiction des propriétés montre de bonnes correspondances avec les résultats obtenus auparavant dans les laboratoires de recherche LDPS/LOPCA de l'UNICAMP, avec un écart global absolu inférieur à 10 %. (paraffins, olefins, naphthenes, aromatics) require an in-depth evaluation. In order to characterize them, their thermodynamic and thermophysical properties must be determined. Oil & Gas Science and Technology -Rev. IFP Energies nouvelles, Vol. 67 (2012) Vapor pressure of whole fraction (Pa) Abstract -Overview and Computational Approach for Studying the Physicochemical Characterization of High-Boiling-Point Petroleum Fractions (350°C + ) -The processing and upgrading of high-boilingpoint petroleum fractions, containing a large number of components from different groups

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Section: Data For the Pseudocritical Properties Of High-boilingpoint mentioning

confidence: 99%

Overview and Computational Approach for Studying the Physicochemical Characterization of High-Boiling-Point Petroleum Fractions (350°C⁺)

Tovar

Maciel

Filho

et al. 2012

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

View full text Add to dashboard Cite

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“…By assuming a value of one for the radial distribution function, it was possible to take into account the association contribution by a GC approach. In the group contribution approach molecules are considered to be formed by segments chosen from a previously established set, which allows the description of a large number of substances in terms of a much smaller number of parameters (Ourique and Telles, 1997). Association and solvation effects play a major role in the properties of pure compounds and mixtures that can form hydrogen bonds.…”

Section: Brazilian Journal Of Chemical Engineeringmentioning

confidence: 99%

Performance of predictive models in phase equilibria of complex associating systems: PC-SAFT and CEOS/GE

Bender

Staudt

Soares

et al. 2013

Braz. J. Chem. Eng.

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-Cubic equations of state combined with excess Gibbs energy predictive models (like UNIFAC) and equations of state based on applied statistical mechanics are among the main alternatives for phase equilibria prediction involving polar substances in wide temperature and pressure ranges. In this work, the predictive performances of the PC-SAFT with association contribution and Peng-Robinson (PR) combined with UNIFAC (Do) through mixing rules are compared. Binary and multi-component systems involving polar and non-polar substances were analyzed. Results were also compared to experimental data available in the literature. Results show a similar predictive performance for PC-SAFT with association and cubic equations combined with UNIFAC (Do) through mixing rules. Although PC-SAFT with association requires less parameters, it is more complex and requires more computation time.

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“…Venkatasubramanian et al first proposed the use of GA with groups as the building blocks for polymer design. Ourique first proposed the use of SA in CAMD. Kokossis et al employed SA to predict the molecular structure, successfully avoiding a combinatorial explosion.…”

Section: Introductionmentioning

confidence: 99%

Development of CAMD based on the hybrid gene algorithm and simulated annealing algorithm and the application on solvent selection

Liu

Wen

Zhang³

2016

Can J Chem Eng

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In this paper, an evolutionary approach, improved CAMD based on the hybrid gene algorithm and simulated annealing algorithm (GASA), is developed. The new approach combines the feature of GA and SA, avoiding the problem of prematurity. With a new category strategy of candidate groups from the Mod UNIFAC group database adopted, a repair operator is introduced to guarantee the integrity of randomly generated molecules and thus the search of straight chain alkane as well as cyclane solutions can be performed together. The properties of molecules are obtained by the group contribution method. An example of extractive solvent selection for a methanol‐methyl acetate system has been illustrated in detail to further explain the method. The stability as well as other properties of the molecules which the authors think important is considered in the fitness function. Results of the example show that the fitness ranking values are better than those in the literature. The CAMD method in this paper can be used in practical chemical processes.

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Estimation of Properties of Pure Organic Substances with Group and Pair Contributions

Cited by 4 publications

References 19 publications

Overview and Computational Approach for Studying the Physicochemical Characterization of High-Boiling-Point Petroleum Fractions (350°C⁺)

Overview and Computational Approach for Studying the Physicochemical Characterization of High-Boiling-Point Petroleum Fractions (350°C⁺)

Performance of predictive models in phase equilibria of complex associating systems: PC-SAFT and CEOS/GE

Development of CAMD based on the hybrid gene algorithm and simulated annealing algorithm and the application on solvent selection

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Estimation of Properties of Pure Organic Substances with Group and Pair Contributions

Cited by 4 publications

References 19 publications

Overview and Computational Approach for Studying the Physicochemical Characterization of High-Boiling-Point Petroleum Fractions (350°C+)

Overview and Computational Approach for Studying the Physicochemical Characterization of High-Boiling-Point Petroleum Fractions (350°C+)

Performance of predictive models in phase equilibria of complex associating systems: PC-SAFT and CEOS/GE

Development of CAMD based on the hybrid gene algorithm and simulated annealing algorithm and the application on solvent selection

Contact Info

Product

Resources

About

Overview and Computational Approach for Studying the Physicochemical Characterization of High-Boiling-Point Petroleum Fractions (350°C⁺)

Overview and Computational Approach for Studying the Physicochemical Characterization of High-Boiling-Point Petroleum Fractions (350°C⁺)