Novel approach for the calculation of critical points in binary mixtures using global optimization

Freitas, Léa; Platt, Gustavo Mendes; Henderson, Nélio

doi:10.1016/j.fluid.2004.06.063

Cited by 27 publications

(14 citation statements)

References 14 publications

(28 reference statements)

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“…For the n-butane (1)-carbon dioxide (2) mixtures, both SRK and PR EoS were used, and the best results were obtained with PR EoS (WS MR and NRTL activity coefficient model). It is important to note that when the presented methodology was applied to the systems ethane (1)-n-butane (2), ethane (1)-propane (2), and n-butane (1)-carbon dioxide (2), the results were basically the same as when global optimization for obtaining critical points was applied to these systems, as reported in [5]. The presented methodology may be viewed as a shortcut procedure when an easy method for drawing the phase envelopes and estimating critical points of a multicomponent system is needed.…”

Section: Discussionmentioning

confidence: 57%

“…Calculations of the critical points of multicomponent mixtures have been reported [4][5][6], where the optimization problem was solved in such a way that the function to minimize is the Gibbs plane tangent criterion. Other researchers [7] have also solved the Heidemann and Khalil formulation with a simulated annealing algorithm [8,9] and determined the critical properties of some multicomponent mixtures.…”

Section: Introductionmentioning

confidence: 99%

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Drawing PT-phase envelopes and calculating critical points for multicomponent systems using flash calculations

Toro

2020

Fine Chem. Tech.

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Objectives. This study aims to draw PT-phase envelopes and calculate the critical points for multicomponent systems using flash calculations.Methods. Flash calculations with an equation of state and a mixing rule were used to construct phase envelopes for multicomponent systems. In general, the methodology uses the Soave–RedlichKwong equation of state and Van der Waals mixing rules; and the Peng–Robinson equation of state with Wong–Sandler mixing rules and the non-random two-liquid activity coefficient model.Results. The method was applied to the following mixtures: ethane (1)–butane (2) (four different compositions); ethane (1)–propane (2) (four different compositions); butane (1)–carbon dioxide (2) (three different compositions); C2C3C4C5C6 (one composition); isobutane–methanol–methyl tertbutyl ether–1-butene (one composition); and propylene–water–isopropyl alcohol–diisopropyl ether (one composition).Conclusions. Our results agreed to a large extent with the experimental data available in the literature. For mixtures that contained CO2 , the best results were obtained using the PengRobinson equation of state and the Wong–Sandler mixing rules. Our methodology, based on flash calculations, equations of state, and mixing rules, may be viewed as a shortcut procedure for drawing phase envelopes and estimating critical points of multicomponent systems.

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Section: Discussionmentioning

confidence: 57%

Section: Introductionmentioning

confidence: 99%

Drawing PT-phase envelopes and calculating critical points for multicomponent systems using flash calculations

Toro

2020

Fine Chem. Tech.

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“…Unless otherwise stated, pure component properties were obtained from Poling et al. Binary interaction parameters were either chosen consistent with previous works, or obtained from the Aspen Plus database . Although the

Δ n

is explicitly calculated for all critical points studied, we do not report them except for the two‐component mixture case for comparative purposes.…”

Section: Resultsmentioning

confidence: 99%

Reliable mixture critical point computation using polynomial homotopy continuation

2016

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The numerical computation of multicomponent mixture critical points has been the subject of much study due to their theoretical and practical importance. Both deterministic and stochastic methods have been applied with varying degrees of reliability and robustness. In this work, we utilize numerical polynomial homotopy continuation (NPHC) to reliably identify all mixture critical points. This method is unique due to its robustness, initialization‐free nature and ease of parallelization. For a given system of equations, all complex solutions are found. Computational times are also found to be invariant to mixture composition. We validate this technique against previous work and extend the method to mixtures of up to eight components. NPHC is shown to be a modern and powerful technique which offers mathematical reliability at a moderate computational cost. © 2016 American Institute of Chemical Engineers AIChE J, 62: 4497–4507, 2016

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“…In fact, they formulated the first time the problem of calculating the critical points of mixtures as an global optimization problem, where the objective function is a merit function associated with the criticality criteria obtained from the called Gibbs tangent plane criterion developed by Baker et al (1982), and then used the Simulated Annealing (SA) algorithm in order to address this new global optimization problem. In a subsequent work, these same authors particularized this 3 new methodology for binary mixtures, illustrating the use of the calculation of critical points in mixtures with only two components via global optimization, and its connection with the classification of binary mixtures proposed by van Konynenburg and Scott (1980), see Freitas et al (2004).…”

Section: Introductionmentioning

confidence: 99%

Computation of Critical Points of Mixtures Using Particle Swarm Optimization with Low-Discrepancy Sequences

Henderson

Menezes

Sacco

et al. 2014

Chemical Engineering Communications

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The prediction of critical points of thermodynamic systems is an important tool for modeling many high-pressure processes of theoretical and practical interest. In this article, the calculation of critical points of multicomponent mixtures is treated as a global minimization problem of a modified merit function associated with the criticality conditions obtained from the Gibbs tangent plane criterion, designed to discriminate the scale of the problem. The methodology used to solve the optimization problem is based on two versions of the Particle Swarm Optimization (PSO), equipped with Lowdiscrepancy sequences to prevent the sensitivity of the swarm with respect to the location of the initial population. To avoid a rapid decrease of the weight inertia, and to prevent stagnations near undesirable local minimizers, we present a modification of the PSO method which uses different search cycles with the same inertia weight. This new version developed here is a fast and robust algorithm for solving the critical-point problem, via global optimization.

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Novel approach for the calculation of critical points in binary mixtures using global optimization

Cited by 27 publications

References 14 publications

Drawing PT-phase envelopes and calculating critical points for multicomponent systems using flash calculations

Drawing PT-phase envelopes and calculating critical points for multicomponent systems using flash calculations

Reliable mixture critical point computation using polynomial homotopy continuation

Computation of Critical Points of Mixtures Using Particle Swarm Optimization with Low-Discrepancy Sequences

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