Second-order thermodynamic derivative properties of binary mixtures of n-alkanes through the SAFT-CP equation of state

Hamzehloo, Majid

doi:10.1016/j.fluid.2010.08.019

Cited by 19 publications

(11 citation statements)

References 27 publications

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“…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%

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

253

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%

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

253

429

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“…Combining the BACK and SAFT EoS, the performance of the so-called SAFT-BACK on second-order derivative properties was tested by Maghari et al , The results for C v , C p , C v res , C p res , and u for n -alkanes and their mixtures indicate good agreement with experimental data, and no interaction parameter is used for mixtures. Using the volume translated Peng–Robinson (VTPR) EoS, Diedrichs et al estimated the saturated properties of some pure compounds including alkanes, ketones, water, etc.…”

Section: Discussion Of the Performance Of Different Equations Of Statementioning

confidence: 99%

“…A crossover approach on the basis of the renormalization group theory was used in order to improve the performance in the critical region. Maghari et al , investigated the predictive ability of SAFT-BACK for heat capacities and their residual values. In their studies, both alkanes and their mixtures were considered over wide pressure ranges, up to 300 MPa for alkane mixtures.…”

Section: Introductionmentioning

confidence: 99%

Heat Capacities of Fluids: The Performance of Various Equations of State

Zhu

Liu

et al. 2020

J. Chem. Eng. Data

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Heat capacities are fundamental properties of fluids for heat transfer applications.Accurate data can be generally obtained by experimental methods, which are usually expensive, difficult and time-consuming. In terms of the calculations of heat capacities, many models have been proposed in literature. Equations of state represent one of the most promising methods, but their performance has not been systematically studied and extensively reviewed. In this work, calculations and performance of various equations of state for heat capacities are reviewed, and the different contributions to heat capacities are also discussed. The accuracy of the calculated heat capacities, as presented in literature, is also compared for some specific compounds, and the effects of different parametrization strategies as well as association schemes are analyzed. Finally, calculations for both associating and non-associating compounds are performed using two association models, Cubic Plus Association and Perturbed-Chain Statistical Associating Fluid Theory equations of state, for a wide range of compounds for which the heat capacity results from literature are available.

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“…Such tools are especially useful for providing data under a range of conditions that would be arduous or even impossible to measure experimentally. The availability of data is crucial to the industry, since the thermodynamic properties of the materials affect design, cost, and process operation. − …”

Section: Introductionmentioning

confidence: 99%

Derivative Properties Data for Hydrogen–Ethylene Supercritical Mixtures Using a SAFT EoS and a SAFT Force Field

et al. 2020

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Hydrogen is a promising component for a more sustainable world, but its wide application depends upon the development of new technologies and processes. Therefore, a reliable set of thermodynamic properties is of paramount importance. Statistical mechanics provides the necessary tools to build very accurate molecular-based models for a given interaction potential. Statistical associating fluid theory (SAFT) entails a family of such models. From such molecular-based equations of state, new coarse-grained force fields can be derived for molecular simulations. In this work, we applied the SAFT-γ Mie force field to generate extensive data for derivative properties of supercritical hydrogen–ethylene mixtures at 300 K, comparing the results with the SAFT-VR Mie equation of state.

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Second-order thermodynamic derivative properties of binary mixtures of n-alkanes through the SAFT-CP equation of state

Cited by 19 publications

References 27 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

Heat Capacities of Fluids: The Performance of Various Equations of State

Derivative Properties Data for Hydrogen–Ethylene Supercritical Mixtures Using a SAFT EoS and a SAFT Force Field

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