High-precision virial coefficients of argon and carbon dioxide from integration of speed of sound data in the pressure–temperature domain

Estrada-Alexanders, Andrés F.; Guzmán, Orlando; Pérez-Vidal, Brenda

doi:10.1080/00268976.2012.655340

Cited by 14 publications

(17 citation statements)

References 52 publications

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“…The experimental B 3 data of Holste et al, 55 Jaeschke, 56 Duschek et al, 57 Di Nicola et al, 58 and Mantilla et al 59 agree well with the calculated B QFH 3,nadd values above room temperature, whereas the maximum of B 3 at about 270 K is distinctly more pronounced in the experimental data of Holste et al 55 and Estrada-Alexanders et al 60 Figure 4 shows the B cl n,add (T ) and B QFH n,nadd (T ) curves obtained using Eq. (23) for n = 4 to n = 7.…”

Section: The Third Virial Coe Cient Of Carbon Dioxidesupporting

confidence: 63%

“…Third virial coefficient B 3 as a function of temperature obtained in this work at three different levels of theory as well as B 3 values calculated by Schultz et al, 53 B 3 values derived from the experimentally based SWEOS, 45 and selected experimental B 3 data. [54][55][56][57][58][59][60] Schultz et al 53 obtained their B 3 values using the same pair potential as in the present work 9 including the QFH correction. To account for nonadditive three-body interactions, they used an isotropic ATM term and a single polarizable site with isotropic polarizability.…”

Section: The Third Virial Coe Cient Of Carbon Dioxidementioning

confidence: 90%

“…3 53 B 3 values derived from the experimentally based SWEOS, 45 and selected experimental B 3 data. [54][55][56][57][58][59][60] The values of Vukalovich and Masalov 54 are those quoted in Ref. 61.…”

Section: The Third Virial Coe Cient Of Carbon Dioxidementioning

confidence: 97%

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Nonadditive three-body potential and third to eighth virial coefficients of carbon dioxide

Hellmann

2017

The Journal of Chemical Physics

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A new nonadditive three-body interaction potential for carbon dioxide was determined from supermolecular ab initio calculations up to the coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] level of theory for 9401 configurations. A physically motivated analytical function with terms for describing nonadditive dispersion, induction, and exchange contributions was fitted to the calculated nonadditive three-body interaction energies. For the 7996 configurations with a total interaction energy of less than 3000 K, the mean absolute error of the analytical function is 0.32 K. The new nonadditive three-body potential was applied together with a previously published pair potential [R. Hellmann, Chem. Phys. Lett. 613, 133 (2014)] to calculate the third to seventh virial coefficients of CO at subcritical and supercritical temperatures up to 2000 K. The eighth virial coefficient was also calculated, but using only the pair potential and only at temperatures from 600 K to 2000 K because of the enormous computational costs. A simple analytical function was fitted individually to the calculated values of each virial coefficient, including previously determined values of the second virial coefficient, to obtain an analytical virial equation of state (VEOS). For densities at which the VEOS is converged, the agreement in pressure with the reference EOS of Span and Wagner [J. Phys. Chem. Ref. Data 25, 1509 (1996)] is mostly within ±0.5%. However, for temperatures above about 700 K, much larger deviations occur at higher densities, which we ascribe mainly to deficiencies of the reference EOS due to the lack of accurate data for these experimentally difficult conditions.

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Section: The Third Virial Coe Cient Of Carbon Dioxidesupporting

confidence: 63%

Section: The Third Virial Coe Cient Of Carbon Dioxidementioning

confidence: 90%

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Nonadditive three-body potential and third to eighth virial coefficients of carbon dioxide

Hellmann

2017

The Journal of Chemical Physics

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“…La sección 4.3 describe brevemente los coeficientes acústicos reportados en la referencia [15]. En la sección 4.4 estudiamos la similitud entre diferentes coeficientes acústicos y su ajuste por mínimos cuadrados se describe en la sección 4.5.…”

Section: Capítulo 4 Estimación De Coeficientes Viriales Acústicosunclassified

“…En la referencia [15] se reportan valores de β y γ en el espacio pT , obtenidos a partir de un análisis de los datos reportados en la referencia [12] con una presión en el intervalo aproximado de 0 a 2 MPa. Las relaciones entre los coeficientes viriales acústicos en los espacios pT y ρT es…”

Section: Coeficientes Viriales Acústicos β γ Y δunclassified

Estimación de propiedades termodinámicas del argón por medio de la velocidad del sonido y soluciones analíticas de las ecuaciones para coeficientes viriales

Juárez

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Carbon ene-yne working in oxygenator: A theoretical study

Tian

Zhou

et al. 2022

Diamond and Related Materials

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High-precision virial coefficients of argon and carbon dioxide from integration of speed of sound data in the pressure–temperature domain

Cited by 14 publications

References 52 publications

Nonadditive three-body potential and third to eighth virial coefficients of carbon dioxide

Nonadditive three-body potential and third to eighth virial coefficients of carbon dioxide

Estimación de propiedades termodinámicas del argón por medio de la velocidad del sonido y soluciones analíticas de las ecuaciones para coeficientes viriales

Carbon ene-yne working in oxygenator: A theoretical study

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