Predicted Inversion Curve and Third Virial Coefficients of Carbon Dioxide at High Temperatures

Colina, Coray M.; Olivera-Fuentes, Claudio

doi:10.1021/ie010367s

Cited by 16 publications

(21 citation statements)

References 21 publications

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“…The Joule–Thomson inversion curvethe locus of points in the p , T plane where μ JT = 0is particularly important because it delimits the regions where an expansion results in a temperature increase versus a decrease. The behavior of μ JT and the inversion curve in particular have received some attention in the context of the VEOS. − …”

Section: Formalism and Methodsmentioning

confidence: 99%

Thermodynamic Properties of Supercritical CO₂/CH₄ Mixtures from the Virial Equation of State

2016

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Mixture virial coefficients to seventh order are presented for the system CO 2 /CH 4 at four supercritical temperatures: 323.15, 373.15, 473.15, and 573.15 K. Values are evaluated via the Mayer sampling Monte Carlo method using a three-site TraPPE model for CO 2 and a one-site model for CH 4 . The coefficients are used to compute seven thermodynamic properties (viz., compressibility factor, isothermal compressibility, volume expansivity, isochoric and isobaric heat capacities, Joule−Thomson coefficient, and speed of sound) as a function of mole fraction and density for these temperatures. Comparison is made with corresponding data in the literature as obtained by molecular dynamics simulation, covering densities up to about twice the critical density. Key conclusions are as follows, noting that some exceptions are observed in each case: (a) The virial equation of state (VEOS) to fourth or fifth order describes all properties to within the simulation uncertainty for densities up to at least the critical density, and the addition of terms up to seventh order extends this range considerably. (b) The accuracy of the VEOS is severely diminished for conditions approaching the critical point (the present work extends down to a reduced temperature of 1.06 for CO 2 ), and the study of the pure component behavior suggests the critical singularity blocks convergence for conditions at considerably higher temperatures, albeit at correspondingly higher pressures. (c) Comparison of the VEOS at different orders provides a reliable guide to its accuracy at a given order, so the VEOS can provide a self-assessment of its accuracy when independent data for comparison are unavailable. (d) The VEOS provides a good description of the Joule−Thomson coefficient, including the inversion point in particular. The third-order series is needed to obtain behavior that is qualitatively correct, and the addition of higher-order terms steadily improves the accuracy quantitatively. (e) Under conditions where the seventh-order series is converged, properties can be computed to a given precision with VEOS using much less computational effort in comparison to molecular simulation.

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Section: Formalism and Methodsmentioning

confidence: 99%

Thermodynamic Properties of Supercritical CO₂/CH₄ Mixtures from the Virial Equation of State

2016

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“…The prediction of the Span-Wagner EOS is excellent for the entire temperature range. However, the Pitzer EOS prediction is poor at high temperatures, which is due to the physically erroneous prediction of the third virial coefficient [29]. At low but finite densities, the JTIC is governed by a combined function of the second and third virial coefficients [29].…”

Section: Deriving An Analytical Expression For the Jtic Via Differentmentioning

confidence: 99%

“…However, the Pitzer EOS prediction is poor at high temperatures, which is due to the physically erroneous prediction of the third virial coefficient [29]. At low but finite densities, the JTIC is governed by a combined function of the second and third virial coefficients [29]. It follows that any EOS that fails to predict the third virial coefficient accurately will yield an inaccurate JTIC, at least, at very high temperatures.…”

Section: Deriving An Analytical Expression For the Jtic Via Differentmentioning

confidence: 99%

“…It follows that any EOS that fails to predict the third virial coefficient accurately will yield an inaccurate JTIC, at least, at very high temperatures. Even if the second virial coefficient is well represented and the predicted curve terminates at the correct endpoint, it will approach this point from an incorrect direction, i.e., with the wrong slope, and possibly, curvature, due to the inaccurate third virial coefficients [29].…”

Section: Deriving An Analytical Expression For the Jtic Via Differentmentioning

confidence: 99%

“…Based on this EOS, the calculated Boyle temperature for CO 2 is equal to 2.9 [14], which is comparable to T r = 3.3. We have fitted the calculated values of α(T r ), obtained from both vdW and RK EOSs, into the following expression reported by Colina and Olivera-Fuentes [29]:…”

Section: Temperature Dependence Of the Parameters Of An Eosmentioning

confidence: 99%

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Deriving Analytical Expressions for the Ideal Curves and Using the Curves to Obtain the Temperature Dependence of Equation-of-State Parameters

Parsafar

Izanloo

2006

Int J Thermophys

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Different equations of state (EOSs) have been used to obtain analytical expressions for the ideal curves, namely, the Joule-Thomson inversion curve (JTIC), Boyle curve (BC), and Joule inversion curve (JIC). The selected EOSs are the Redlich-Kwong (RK), Soave-Redlich-Kwong (SRK), Deiters, linear isotherm regularity (LIR), modified LIR (MLIR), dense system equation of state (DSEOS), and van der Waals (vdW). Analytical expressions have been obtained for the JTIC and BC only by using the LIR, MLIR, and vdW equations of state. The expression obtained using the LIR is the simplest. The experimental data for the JTIC and the calculated points from the empirical EOSs for the BC are well fitted into the derived expression from the LIR, in such a way that the fitting on this expression is better than those on the empirical expressions given by Gunn et al. and Miller. No experimental data have been reported for the BC and JIC; therefore, the calculated curves from different EOSs have been compared with those calculated from the empirical equations. On the basis of the JTIC, an approach is given for obtaining the temperature dependence of an EOS parameter(s). Such an approach has been used to determine the temperature dependences of A 2 of the LIR, a and b parameters of the vdW, and the cohesion function of the RK. Such temperature dependences, obtained on the basis of the JTIC, have been found to be appropriate for other ideal curves as well.

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Method of successive approximation and its application in chemistry

Ghosh

Bera³

2020

Indian J Phys

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Predicted Inversion Curve and Third Virial Coefficients of Carbon Dioxide at High Temperatures

Cited by 16 publications

References 21 publications

Thermodynamic Properties of Supercritical CO₂/CH₄ Mixtures from the Virial Equation of State

Thermodynamic Properties of Supercritical CO₂/CH₄ Mixtures from the Virial Equation of State

Deriving Analytical Expressions for the Ideal Curves and Using the Curves to Obtain the Temperature Dependence of Equation-of-State Parameters

Method of successive approximation and its application in chemistry

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Predicted Inversion Curve and Third Virial Coefficients of Carbon Dioxide at High Temperatures

Cited by 16 publications

References 21 publications

Thermodynamic Properties of Supercritical CO2/CH4 Mixtures from the Virial Equation of State

Thermodynamic Properties of Supercritical CO2/CH4 Mixtures from the Virial Equation of State

Deriving Analytical Expressions for the Ideal Curves and Using the Curves to Obtain the Temperature Dependence of Equation-of-State Parameters

Method of successive approximation and its application in chemistry

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Product

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Thermodynamic Properties of Supercritical CO₂/CH₄ Mixtures from the Virial Equation of State

Thermodynamic Properties of Supercritical CO₂/CH₄ Mixtures from the Virial Equation of State