Phase equilibria on four binary systems containing 3-methylthiophene

Sapei, Erlin; Uusi–Kyyny, Petri; Keskinen, Kari I.; Aittamaa, Juhani

doi:10.1016/j.fluid.2009.02.010

Cited by 21 publications

(6 citation statements)

References 16 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The results indicate that PC-SAFT EoS is able to correlate the phase behavior with an average deviation of 1.79%. Figure 4 2) system at 343.15 K and 3-methylthiophene (1) + cyclohexane (2) system at 348.15 K. The symbols are experimental data, 59,104,162 The capability of PC-SAFT in the estimation of VLE for binary heterocycle + haloalkanes systems (chloroalkanes, dichloroalkanes and trichloroalkanes) is investigated. Table S3 (see the Supporting Information) presents the adjusted binary interaction parameters in heterocycle + haloalkanes with AARD = 1.03%.…”

Section: Resultsmentioning

confidence: 99%

“…PC-SAFT modeling for heterocyclic + cycloalkane systems: (a) 2-methylfuran (1) + cyclohexane (2) system at 318.85 and 338.95 K; (b) 3-methylthiophene (1) + methylcyclopentane (2) system at 343.15 K and 3-methylthiophene (1) + cyclohexane (2) system at 348.15 K. The symbols are experimental data, ,, and solid lines are PC-SAFT estimations.…”

Section: Results and Discussionmentioning

confidence: 99%

“…82 Bandreś et al 77,81 correlated the experimental data of some oxygenated heterocyclic compounds with the UNIFAC group contribution method 77 and SAFT EoS. 76 Sapei et al 59 In this work, the capability of the PC-SAFT EoS 86,87 in the correlation and prediction of thermodynamic properties of systems containing heterocyclic compounds has been investigated. The PC-SAFT pure parameters are calculated for N-, S-, and O-heterocycles by fitting on experimental vapor pressure and liquid density data.…”

Section: Introductionmentioning

confidence: 99%

“…According to the wide industrial applications of heterocyclic mixtures, different teams have increasingly studied the phase equilibria and thermodynamic properties of heterocyclic systems. − Sapei et al measured vapor–liquid equilibrium (VLE) for binary systems of thiophene + n -hexane at 338.15 and 323.15 K and thiophene + 1-hexene at 333.15 and 323.15 K. Linek et al measured isothermal VLE for n -methyl-2-pyrrolidone in the presence of benzene, toluene, heptane, or methylcyclohexane. Sapei et al determined isothermal phase equilibria on four binary systems containing 3-methylthiophene and cyclohexane, hexene, or trimethylpentene. Wang et al measured phase equilibria of three binary systems containing 2,5-dimethylthiophene and 2-ethylthiophene in decane and mesitylene.…”

Section: Introductionmentioning

confidence: 99%

“…Bandrés et al , correlated the experimental data of some oxygenated heterocyclic compounds with the UNIFAC group contribution method and SAFT EoS . Sapei et al correlated the properties of 3-methylthiophene with the Wilson model. Lee et al correlated VLE for cyclic ethers and hydrocarbons systems using UNIQUAC model.…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Phase Behavior Modeling of Mixtures Containing N-, S-, and O-Heterocyclic Compounds Using PC-SAFT Equation of State

Razavi

Khoshsima

Shahriari

2019

Ind. Eng. Chem. Res.

View full text Add to dashboard Cite

In this study, thermodynamic modeling of mixtures including heterocyclic compounds using the perturbed chain statistical associating fluid theory (PC-SAFT) equation of state (EoS) is studied. The oxygen-, nitrogen-, or sulfur-containing heterocyclic molecules are modeled as nonassociating components. For some more aggregative associating compounds with −OH (furfuryl alcohol, tetrahydrofurfuryl alcohol, 2-thiophenemethanol, and 5-hydroxymethylfurfural) or −NH (azetidine, aziridine, pyrrole, pyrazole, pyrrolidine, pyrrolidone, piperidine, morpholine, imidazole, piperazine, and n-methylpiperazine) groups, two association sites are considered for each molecule. The pure component parameters of the PC-SAFT EoS are adjusted to vapor pressure and liquid density experimental data with average absolute relative deviation of 0.88 and 0.77%, respectively. Using the obtained parameters, the isobaric and isothermal phase behavior of binary systems is studied over a wide range of thermodynamic conditions. The average deviations between model calculations and experimental data for heterocycle + aromatics, heterocycle + cycloalkane, heterocycle + haloalkanes, heterocycle + alcohol, heterocycle + heterocycle, heterocycle + organic solvents, and heterocycle + hydrocarbon systems are about 1.79, 2.15, 1.03, 1.68, 2.81, 1.24, and 1.81% respectively. Furthermore, the solid–liquid equilibria of heterocycle mixtures have been predicted by estimation of melting and eutectic points over a wide range of compositions. The second-order-derivative thermodynamic properties of heterocyclic compounds including speed of sound (u s) and heat capacity (C p) have been also predicted. The obtained results are in good agreement with the experimental data.

show abstract

Section: Resultsmentioning

confidence: 99%