2020
DOI: 10.1021/acs.jced.0c00605
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Cross Second Virial Coefficients and Dilute Gas Transport Properties of the Systems (N2+ C3H8), (C2H6+ C3H8), and (H2S + C3H8) from Ab Initio-Based Intermolecular Potentials

Abstract: The cross second virial coefficients and the dilute gas shear viscosities, thermal conductivities, and binary diffusion coefficients of the (N 2 + C 3 H 8 ), (C 2 H 6 + C 3 H 8 ), and (H 2 S + C 3 H 8 ) systems were determined at temperatures from 150 to 1200 K using statistical thermodynamics and the kinetic theory of molecular gases. The required N

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Cited by 8 publications
(10 citation statements)
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“…Also shown in the figure as a densely packed dot-dash line is a 2020 correlation by Hellmann for CH 4 –N 2 derived from site–site fits to a detailed ab initio potential energy surface . The diffusion coefficients were calculated from the correlation given in the Supporting Information of Hellmann assuming an ideal gas at 101.325 kPa pressure and show an excellent agreement with the present data across the entire temperature range.…”
Section: Resultssupporting
confidence: 73%
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“…Also shown in the figure as a densely packed dot-dash line is a 2020 correlation by Hellmann for CH 4 –N 2 derived from site–site fits to a detailed ab initio potential energy surface . The diffusion coefficients were calculated from the correlation given in the Supporting Information of Hellmann assuming an ideal gas at 101.325 kPa pressure and show an excellent agreement with the present data across the entire temperature range.…”
Section: Resultssupporting
confidence: 73%
“…Also shown in the figure as a densely packed dot-dash line is a 2020 correlation by Hellmann for CH 4 –N 2 derived from site–site fits to a detailed ab initio potential energy surface . The diffusion coefficients were calculated from the correlation given in the Supporting Information of Hellmann assuming an ideal gas at 101.325 kPa pressure and show an excellent agreement with the present data across the entire temperature range. We note that the ab initio correlation shows a slight difference from the present extrapolated values at high temperatures, and additional data for CH 4 at temperatures greater than reported in this work would be valuable.…”
Section: Resultssupporting
confidence: 73%
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“…Collisional exchange of energy (internal and kinetic) is a fundamental process leading to the equilibrium between internal temperatures of molecules and kinetic temperature of the gas in which they are immersed 1 . There exists many attempts to compute those rates for transport properties, all the way from classical computation (recent examples are 2,3 ) to full quantum ab initio computations 4 . While a large body of investigation deals with collisional rates for astrophysics and planetary science, as described in the next paragraph, the role of internal to kinetic energy exchanges is also crucial in cold molecules physics ( ∼ K to mK).…”
mentioning
confidence: 99%