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Methane-water cross second virial coefficient with quantum corrections from an ab initio potential

Published

Author(s)

Omololu Akin-Ojo, Allan H. Harvey, Krzysztof Szalewicz

Abstract

We present our calculations of the cross second virial coefficient (B12) and of a related quantity, (phi)12 = B12 - TdB12/dT, for the methane?water system in the temperature range T = 200 - 1000 K. These calculations were performed using one of the ab initio potentials developed in a previous work [O. Akin-Ojo and K. Szalewicz, J. Chem. Phys. 123, 134311 (2005)]. Quantum corrections of order (hbar)2 were added to the computed classical values. We have estimated the uncertainties in our computed B12 and (phi)12(T). This allowed an evaluation of the quality of the experimental results that we compare with. Many of these are new data, extracted by us from experiments reported in the literature. We also provide an analytical expression for B12(T) as a function of the temperature T obtained by fitting the calculated values. This formula also predicts the values of (phi)12(T) consistent with the directly calculated values.
Citation
Journal of Chemical Physics
Volume
125

Citation

Akin-Ojo, O. , Harvey, A. and Szalewicz, K. (2006), Methane-water cross second virial coefficient with quantum corrections from an ab initio potential, Journal of Chemical Physics, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=50307 (Accessed June 10, 2023)
Created July 5, 2006, Updated October 12, 2021