Hybridizing SAFT and Cubic EOS: What Can Be Achieved?

Polishuk, Ilya

doi:10.1021/ie102420n

Cited by 64 publications

(51 citation statements)

References 51 publications

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“…These derivative properties are of interest from a practical perspective (e.g., the use of the Joule-Thomson inversion curve in the Linde technique as a standard industrial process), and a precise description of such properties, for which the performance of traditional cubic EoSs has been shown to be relatively poor, [75][76][77][78] is highly challenging from a theoretical perspective. 75 An accurate representation of derivative properties is a stringent test even with a more sophisticated thermodynamic treatment such as SAFT.…”

Section: Introductionmentioning

confidence: 99%

“…84 A number of studies have been carried out with the aim of improving the description of the derivative properties. 76,77,[85][86][87] However, the simultaneous representation of fluid-phase behavior and derivative properties is found to come at a cost: Maghari et al 86,87 have employed an empirical temperature dependence of the dispersion energy by means of compound-specific constants, while Kontogeorgis and co-workers 77 re-correlated the universal constants of the PC-SAFT EoS to include derivative property data.…”

Section: Introductionmentioning

confidence: 99%

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Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

Papaioannou

Lafitte

Avendaño

et al. 2014

The Journal of Chemical Physics

255

429

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A group contribution method for associating chain molecules based on the statistical associating fluid theory (SAFT-) The Journal of Chemical Physics 127, 234903 (2007) (2013)] is formulated within the framework of a group contribution approach (SAFT-γ Mie). Molecules are represented as comprising distinct functional (chemical) groups based on a fused heteronuclear molecular model, where the interactions between segments are described with the Mie (generalized Lennard-Jonesium) potential of variable attractive and repulsive range. A key feature of the new theory is the accurate description of the monomeric group-group interactions by application of a high-temperature perturbation expansion up to third order. The capabilities of the SAFT-γ Mie approach are exemplified by studying the thermodynamic properties of two chemical families, the n-alkanes and the n-alkyl esters, by developing parameters for the methyl, methylene, and carboxylate functional groups (CH 3 , CH 2 , and COO). The approach is shown to describe accurately the fluid-phase behavior of the compounds considered with absolute average deviations of 1.20% and 0.42% for the vapor pressure and saturated liquid density, respectively, which represents a clear improvement over other existing SAFT-based group contribution approaches. The use of Mie potentials to describe the group-group interaction is shown to allow accurate simultaneous descriptions of the fluid-phase behavior and second-order thermodynamic derivative properties of the pure fluids based on a single set of group parameters. Furthermore, the application of the perturbation expansion to third order for the description of the reference monomeric fluid improves the predictions of the theory for the fluid-phase behavior of pure components in the near-critical region. The predictive capabilities of the approach stem from its formulation within a group-contribution formalism: predictions of the fluid-phase behavior and thermodynamic derivative properties of compounds not included in the development of group parameters are demonstrated. The performance of the theory is also critically assessed with predictions of the fluid-phase behavior (vapor-liquid and liquid-liquid equilibria) and excess thermodynamic properties of a variety of binary mixtures, including polymer solutions, where very good agreement with the experimental data is seen, without the need for adjustable mixture parameters.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

Papaioannou

Lafitte

Avendaño

et al. 2014

The Journal of Chemical Physics

255

429

View full text Add to dashboard Cite

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“…One of the most successful modifications of SAFT EoS is the perturbed chain SAFT (PC-SAFT EoS) put forth by Gross and Sadowski [20]. The SAFT equations of state are generally more accurate than the cubic equations of state in estimating the liquid density, however some SAFT models may provide inaccurate estimation of the pure compounds critical data or saturated liquid-vapor predictions [29].…”

Section: Cubics Evaluationsmentioning

confidence: 99%

“…Recently, Polishuk proposed a hybrid EoS model that combines a modified SAFT with the attractive term of cubic EoS (SAFT+Cubic) [29]. This model was developed based on the idea of gathering the strengths of both SAFT and cubic equations of state.…”

Section: Cubics Evaluationsmentioning

confidence: 99%

An Assessment of Research Needs Related to Improving Primary Cement Isolation of Formations in Deep Offshore Wells

Tapriyal¹,

Enick²,

McHugh³

et al. 2012

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The National Energy Technology Laboratory (NETL) conducts cutting-edge energy research and technology development and analyzes energy systems and international energy issues for the U.S. Department of Energy. The NETL-Regional University Alliance (NETL-RUA) is an applied research collaboration that combines NETL's energy research expertise with the broad capabilities of five nationally recognized, regional universities: Carnegie Mellon University (CMU), The Pennsylvania State University (PSU), the University of Pittsburgh (Pitt), Virginia Tech, and West Virginia University (WVU), and the engineering and construction expertise of an industry partner (URS). The NETL-RUA leverages its expertise with current fossil energy sources to discover and develop sustainable energy systems of the future, introduce new technology, and boost economic development and national security. Cover Illustration:The image provides an inside view of the density cell, which is capable of getting density data at 500°F and 35,000 psi. The left side image shows the bubble point of the gas. The tiny bubbles can be seen at the top center of the cell. The middle image shows the liquid-liquid-gas equilibrium phase exhibiting two liquid phases at the bottom and in the middle sections as well as a gas phase at the top. The right side image shows the solid formation as the pressure is increased.

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“…During the last years, some improvements in the prediction of the saturated speed of sound were reached by the hybridising cubic EoS and SAFT approaches (Polishuk, 2011) or via the usage of the critical data and the density at the triple point, so called CP-PC-SAFT model (Polishuk, 2014). Thus, the basic required parameters of these models can be obtained from the DIPPR reference data only.…”

Section: Introductionmentioning

confidence: 99%

Can DIPPR Database be Used for an Estimation of the Speed of Sound? A Case Study of Liquid Hydrocarbons

Postnikov

2016

Archives of Acoustics

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The paper analyses a possibility of utilising the information which is contained in DIPPR database for a calculation of the speed of sound, which is absent there. As an example, liquid hydrocarbons are considered: n-hexane, 1-hexene, cyclohexane, cyclohexene, benzene, and 1-hexanols, as well as representatives of n-alkanes with various hydrocarbon chain lengths. It is shown that the Brelvi-O'Connell correlation for the reduced bulk modulus, supplied with the correlations for the internal pressure at the normal boiling temperature, results in the values having accuracy comparable with other DIPPR data for the region below the boiling point bounded by the values of the reduced density around ρr ≈ 3.5. The source of errors originated from the Brelvi-O'Connell correlation for larger reduced densities is discussed.

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Hybridizing SAFT and Cubic EOS: What Can Be Achieved?

Cited by 64 publications

References 51 publications

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

Group contribution methodology based on the statistical associating fluid theory for heteronuclear molecules formed from Mie segments

An Assessment of Research Needs Related to Improving Primary Cement Isolation of Formations in Deep Offshore Wells

Can DIPPR Database be Used for an Estimation of the Speed of Sound? A Case Study of Liquid Hydrocarbons

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