Topological investigation of ternary mixtures: Excess heat capacities

Malik, Sunita; Gupta, Heena; Sharma, V.K.

doi:10.1016/j.molliq.2017.03.024

Cited by 7 publications

(3 citation statements)

References 52 publications

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“…They claimed that the tc-PR EoS is definitely the most precise three-parameter cubic EoS ever published. 93 A comparison between the experimental heat capacity data 121,126 and tc-PR, tc-RK, and PC-SAFT results for pyrrole and 1,4-dioxane is presented in Figure S2 (see the Supporting Information).…”

Section: Prediction Of the Second-order Derivative Thermodynamic Prop...mentioning

confidence: 99%

“…In Figure , the specific heat capacity ( C p ) of pyrrole, tetrahydropyran, pyrrolidine, and 1,4-dioxane is predicted using PC-SAFT where the AARD (%) between the predicted and the experimental data − are 9.06, 3.39, 2.99, and 2.11%, respectively.…”

Section: Prediction Of the Second-order Derivative Thermodynamic Prop...mentioning

confidence: 99%

“…Predicted PC-SAFT results for specific heat capacity of (a) pyrrole, (b) tetrahydropyran, (c) pyrrolidine, and (d) 1,4-dioxane as a function of temperature compared with the experimental data − at P = 1 bar.…”

Section: Prediction Of the Second-order Derivative Thermodynamic Prop...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 the Second-order Derivative Thermodynamic Prop...mentioning

confidence: 99%

Section: Prediction Of the Second-order Derivative Thermodynamic Prop...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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Critical review on graph theory: Estimation of thermodynamic properties of liquid mixtures

Malik

Sharma

2023

Korean J. Chem. Eng.

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Analysis of excess molar heat capacities of three component mixtures comprising of cyclic organic solvents: Graph and Flory theories

Darolia

Malik

Kumar

et al. 2023

Chemical Data Collections

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Topological investigation of ternary mixtures: Excess heat capacities

Cited by 7 publications

References 52 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

Critical review on graph theory: Estimation of thermodynamic properties of liquid mixtures

Analysis of excess molar heat capacities of three component mixtures comprising of cyclic organic solvents: Graph and Flory theories

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