Measurement and prediction of (solid+liquid) equilibrium for sulfur compounds with aliphatic hydrocarbons

Didaoui, Saeda; Ait-Kaci, Ahmed; Rogalski, Mareck

doi:10.1016/j.jct.2010.05.003

Cited by 1 publication

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References 11 publications

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“…The binary thiophene + dodecane and benzene + pyridine systems have been considered as two important case studies. Figure presents a comparison between the experimental , and the PC-SAFT predicted melting points for binary (a) thiophene–dodecane and (b) benzene–pyridine system where the obtained AARD values are 0.9 and 1.0%, respectively. In the case of binary benzene + pyridine, the mixture shows a minimum freezing value as the “eutectic point” at x Pyridine = 0.7 and T Eutectic = 216.12 K, and the PC-SAFT model can satisfactorily predict this behavior.…”

Section: Prediction Of Solid–liquid Equilibria Of Mixtures Containing...mentioning

confidence: 99%

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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.

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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.

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Section: Prediction Of Solid–liquid Equilibria Of Mixtures Containing...mentioning

confidence: 99%

“…Comparison between the experimental , and the PC-SAFT predicted melting points for the binary (a) thiophene–dodecane and (b) benzene–pyridine system.…”

Section: Prediction Of Solid–liquid Equilibria Of Mixtures Containing...mentioning

confidence: 99%

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

show abstract

Measurement and prediction of (solid+liquid) equilibrium for sulfur compounds with aliphatic hydrocarbons

Cited by 1 publication

References 11 publications

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

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

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