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Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations

Published

Author(s)

Daniele Binosi, Giovanni Garberoglio, Allan H. Harvey

Abstract

Improved two-body and three-body potentials for helium have been used to calculate from first principles the third density and acoustic virial coefficients for both 4He and 3He. For the third density virial coefficient C(T), uncertainties have been reduced by a factor of 4–5 compared to the previous state of the art; the accuracy of first-principles C(T) now exceeds that of the best experiments by more than two orders of magnitude. The range of calculations has been extended to temperatures as low as 0.5 K. For the third acoustic virial coefficient γa(T), we applied the Schlessinger Point Method, which can calculate γa and its uncertainty based on the C(T) data, overcoming some limitations of direct path-integral calculation. The resulting γa are calculated at temperatures down to 1 K; they are consistent with available experimental data but have much smaller uncertainties. The first-principles data presented here will enable improvement of primary temperature and pressure metrology based on gas properties.
Citation
The Journal of Chemical Physics
Volume
160
Issue
24

Keywords

helium, thermodynamics, virial coefficients

Citation

Binosi, D. , Garberoglio, G. and Harvey, A. (2024), Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations, The Journal of Chemical Physics, [online], https://doi.org/10.1063/5.0217852, https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=957828 (Accessed July 12, 2024)

Issues

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Created June 24, 2024, Updated June 26, 2024