Solutions of alkyl methanoates and alkanes: Simultaneous modeling of phase equilibria and mixing properties. Estimation of behavior by UNIFAC with recalculation of parameters

Ortega, Juan; Fernández, Luís; Sabater, Gisela

doi:10.1016/j.fluid.2015.05.031

Cited by 10 publications

(8 citation statements)

References 29 publications

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“…The application was tested on a set of 270 zeotropic and azeotropic systems of homogeneous binary solutions and 30 non‐homogeneous systems. In addition to the VLE data, values of the excess properties ( v E and h E ) have been used and, also, LLE data of the system studied, extracted from the literature,…”

Section: Results Of the Testmentioning

confidence: 99%

A rigorous method to evaluate the consistency of experimental data in phase equilibria. Application to VLE and VLLE

2017

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This work forms part of a broader study that describes a methodology to validate experimental data of phase equilibria for multicomponent systems from a thermodynamic‐mathematical perspective. The goal of this article is to present and justify this method and to study its application to vapor–liquid equilibria (VLE) and vapor–liquid–liquid equilibria (VLLE), obtained under isobaric/isothermal conditions. A procedure based on the Gibbs‐Duhem equation is established which presents two independent calculation paths for its resolution: (a) an integral method and (b) a differential method. Functions are generated for both cases that establish the verification or consistency of data, δψ for the integral test and δζ for the differential approach, which are statistically evaluated by their corresponding average values [ δtrueψ¯, δtrueζ¯], and the standard deviations [ strue(δψtrue), strue(δζtrue)]. The evaluation of these parameters for application to real cases is carried out using a set of hypothetical systems (with data generated artificially), for which the values are adequately changed to determine their influence on the method. In this way, the requirements of the proposed method for the data are evaluated and their behavior in response to any disruption in the canonical variables (p,T, phase compositions). The conditions for thermodynamic consistency of data are: δtrueψ¯<2, strue(δψtrue)<0.2, δtrueζ¯<5, and s(δξ)<0.2. In systems with VLLE, in addition to the previous criteria, must occur that: δxLLE<0.05 and δTLLE<0.5 K. The new proposed method has been tested with a set of 300 experimental binary systems, biphasic and triphasic, obtained from published bibliography, and the results are compared with those of other tests commonly used for testing thermodynamic consistency. The results show that the greater rigor of the proposed method is mainly due to the simultaneous verification of various independent variables. As a result, the conditions for the new test are verified for fewer systems than using other tests mentioned in the literature (i.e., Fredenslund‐test and direct of Van Ness). Its unique application is sufficient to ensure the consistency of experimental data, without using other tests. © 2017 American Institute of Chemical Engineers AIChE J, 2017

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Section: Results Of the Testmentioning

confidence: 99%

A rigorous method to evaluate the consistency of experimental data in phase equilibria. Application to VLE and VLLE

2017

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“…than one. This is demonstrated in previous studies [12,14,17], together with the presence of minimum boiling point azeotropic points for these solutions; we begin with systems at standard pressure. Table 2 gives the azeotropic coordinates at p = 101.32 kPa available in the literature for alkyl (methyl to butyl) alkanoate (methanoate to butanoate) + alkane (pentane to decane).…”

Section: Laboratory Unit Operations and Experimental Methods In Chemimentioning

confidence: 59%

“…It is especially important to clarify the physical causes of the azeotropes, influenced by the situation and their repercussions on process design (with the sequence: experimentation, E-modeling, M-simulation, S), particularly from a practical perspective. For many years, our research group has conducted experiments on azeotropic systems (see [9][10][11][12]), mainly on solutions containing esters, alkanols and alkanes. Experimental developments have also been proposed to determine vapor-liquid equilibria (VLE) [13,14], and theoretical approaches to m o d e le x p e r i m e n t a lt h e r m o d y n a m i cd a t a [ 1 4 -17] and to assess their quality [18,19].…”

Section: Introductionmentioning

confidence: 99%

“…These results are considered here to be positive. In conclusion, from observations made from the modeling described in numerous articles [10][11][12][13][14][15][16][17][39][40][41], the model (17) appears to be recommendable to correlate VLE data and hence, to estimate azeotropic conditions. Either model can be used for the individual correlation of VLE data, although the modeling obtained should not be used to extrapolate azeotropic coordinates to conditions different from the experimental conditions.…”

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confidence: 96%

“…This model has been used to represent the behavior of many binary and ternary systems and has provided excellent results when used in combined correlation procedures of all the properties. This combined modeling method, adapted to suit to each case, was applied to binaries composed of esters and alkanes [10][11][12][13][14][15][16][17][39][40][41][42][43][44][45][46][47][48][49][50][51][52][53][54][55][56]. The two following models: NRTL [57] and the Eq.…”

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See 2 more Smart Citations

Azeotropy: A Limiting Factor in Separation Operations in Chemical Engineering - Analysis, Experimental Techniques, Modeling and Simulation on Binary Solutions of Ester-Alkane

Rios¹,

Sosa²,

Fernández³

et al. 2018

Laboratory Unit Operations and Experimental Methods in Chemical Engineering

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The presence of azeotropic points in the vapor-liquid equilibria of some solutions is a limiting factor in separation operations by distillation. Knowledge of azeotropy is based on understanding its origins and behavior in relation to the different variables that modulate phase equilibria, and can be used to control the appearance of these singular points. This work studies the phenomenon of azeotropy and presents a practical view based on the study of ester-alkane binary solutions. After considering the principles of vapor-liquid thermodynamics and the special cases of azeotropic points, a detailed description is given of the experimental techniques used to determine these points and also for their thermodynamic verification. Two different but complementary modeling approaches are proposed: the correlation of experimental data and the prediction of azeotropic variables. The first is required to achieve a rigorous design of apparatus and installations, while the second is useful in preliminary design stages. Finally, alternatives to the separation process are studied by simulation. For a practical perspective on these aspects, each section is accompanied by data for ester-alkane solutions, and references are made to applications in the chemical, food and pharmaceutical industries.

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Development of a method to model the mixing energy of solutions using COSMO molecular descriptors linked with a semi-empirical model using a combined ANN-QSPR methodology

Sosa

Ortega

Fernández

et al. 2020

Chemical Engineering Science

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Solutions of alkyl methanoates and alkanes: Simultaneous modeling of phase equilibria and mixing properties. Estimation of behavior by UNIFAC with recalculation of parameters

Cited by 10 publications

References 29 publications

A rigorous method to evaluate the consistency of experimental data in phase equilibria. Application to VLE and VLLE

A rigorous method to evaluate the consistency of experimental data in phase equilibria. Application to VLE and VLLE

Azeotropy: A Limiting Factor in Separation Operations in Chemical Engineering - Analysis, Experimental Techniques, Modeling and Simulation on Binary Solutions of Ester-Alkane

Development of a method to model the mixing energy of solutions using COSMO molecular descriptors linked with a semi-empirical model using a combined ANN-QSPR methodology

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