Diffusivities in System: Carbon Dioxide-Nitrogen-Argon

Pakurar, Thomas A.; Ferron, J. R.

doi:10.1021/i160020a021

Cited by 14 publications

(3 citation statements)

References 5 publications

(6 reference statements)

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“…The results for the binary diffusion coefficient are compared with several experimental data sets [80][81][82][83][84][85][86][87][88][89][90][91][92] in Fig. 7.…”

Section: B Results and Discussionmentioning

confidence: 99%

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Ab initio intermolecular potential energy surface for the CO2—N2 system and related thermophysical properties

Crusius

Hellmann

Castro-Palacio

et al. 2018

The Journal of Chemical Physics

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A four-dimensional potential energy surface (PES) for the interaction between a rigid carbon dioxide molecule and a rigid nitrogen molecule was constructed based on quantum-chemical ab initio calculations up to the coupled-cluster level with single, double, and perturbative triple excitations. Interaction energies for a total of 1893 points on the PES were calculated using the counterpoise-corrected supermolecular approach and basis sets of up to quintuple-zeta quality with bond functions. The interaction energies were extrapolated to the complete basis set limit, and an analytical site-site potential function with seven sites for carbon dioxide and five sites for nitrogen was fitted to the interaction energies. The CO-N cross second virial coefficient as well as the dilute gas shear viscosity, thermal conductivity, and binary diffusion coefficient of CO-N mixtures were calculated for temperatures up to 2000 K to validate the PES and to provide reliable reference values for these important properties. The calculated values are in very good agreement with the best experimental data.

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“…The results for the binary diffusion coefficient are compared with several experimental data sets [80][81][82][83][84][85][86][87][88][89][90][91][92] in Fig. 7.…”

Section: B Results and Discussionmentioning

confidence: 99%

“…Deviations, ∆ = (ρmDexp − ρmD cal )/ρmD cal , of experimental values[80][81][82][83][84][85][86][87][88][89][90][91][92] for the binary diffusion coefficient of a dilute CO2-N2 mixture from the calculated values. For clarity of the figure, the stated uncertainty for the data of Pakurar and Ferron 89 (10%) is not indicated by error bars.…”

mentioning

confidence: 99%

Ab initio intermolecular potential energy surface for the CO2—N2 system and related thermophysical properties

Crusius

Hellmann

Castro-Palacio

et al. 2018

The Journal of Chemical Physics

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show abstract

“…Among the remaining methods used in the collected studies, Loschmidt diffusion cell (LDC) is a commonly used method for measuring gas diffusion coefficients [39,58]. The other methods are either less general or rarely used, such as those used for gas-phase diffusion [109,110] and liquid-phase diffusion [74,119,121,122] coefficients; they are marked as "other" in Table 2.…”

mentioning

confidence: 99%

Diffusion Coefficients in Systems Related to Reservoir Fluids: Available Data and Evaluation of Correlations

Yang

Stenby²,

Shapiro³

et al. 2022

Processes

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Molecular diffusion determines the time to reach local equilibrium in a reservoir. It can be a main production mechanism in scenarios such as production from fractured reservoirs or tight formation. However, there is a lack of high-pressure diffusion coefficients for reservoir fluids and its related systems. Many correlations exist, but there is no consensus on their accuracy for these systems. We provide a systematic review of the available data for systems related to reservoir fluids, as well as a comprehensive comparison of five commonly used correlations for hydrocarbon mixtures, including the extended Sigmund, Riazi-Whitson, Leahy-Dios-Firoozabadi, Wilke–Chang, and the Hayduk–Minhas correlations. We collected extensive data of diffusion coefficients in binary mixtures related to petroleum fluids and established a database of over 80 binaries and 1600 data points. We also collected the data for gas diffusion in different oils and reservoir fluids, but the data in high-pressure live oils are extremely scarce. The five correlations were evaluated using the binary database, and a few selected correlations using the oil database. None of the correlations show consistent and dominant superiority for all the binary mixtures, although some are better for particular groups/regions. For oils and reservoir fluids, the composition information is often incomplete. Only a few sets allow a comparison between different correlations. Although some trends can be identified from the correlation evaluation, no conclusive recommendation is made for a particular model, due to the data scarcity. The findings underscore the need for more accurate measurement and modeling of gas diffusion in mixtures that are more representative of reservoir fluids at high pressures.

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Diffusion of carbon dioxide (1); argon (2)

Winkelmann¹

2007

Gases in Gases, Liquids and Their Mixtures

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Diffusivities in System: Carbon Dioxide-Nitrogen-Argon

Cited by 14 publications

References 5 publications

Ab initio intermolecular potential energy surface for the CO2—N2 system and related thermophysical properties

Ab initio intermolecular potential energy surface for the CO2—N2 system and related thermophysical properties

Diffusion Coefficients in Systems Related to Reservoir Fluids: Available Data and Evaluation of Correlations

Diffusion of carbon dioxide (1); argon (2)

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