Application of First-Principles Calculations to the Correlation of Water's Second Virial Coefficient

Published

January 1, 2000

Author(s)

Allan H. Harvey

Abstract

An estimate is made of water's second virial coefficient by integrating an accurate pair potential. The calculated values are correlated as a function of temperature, and the resulting correlation is compared to experimental data for the second virial coefficient and to data for its temperature derivative as derived from flow calorimetry. While the data are matched well at high temperatures, at lower temperatures the predicted second viral coefficients are significantly less negative than those from existing correlations and than the most reliable experimental values. It is suggested that his is due to a combination of the neglect of higher-order quantum corrections and the imperfection of the pair potential used.

Proceedings Title

International Conference on the Properties of Water and Steam; Steam, Water and Hydrothermal Systems Physics and Chemistry Meeting the Needs of Industry | 13th | | NRC Research Press

Conference Dates

September 12-19, 1999

Conference Location

Toronto, CA

Conference Title

International Conference on the Properties of Water and Steam

Pub Type

Conferences

Keywords

intermolecular potential, steam, thermodynamic properties, virial coefficients, water

Citation

Harvey, A. (2000), Application of First-Principles Calculations to the Correlation of Water's Second Virial Coefficient, International Conference on the Properties of Water and Steam; Steam, Water and Hydrothermal Systems Physics and Chemistry Meeting the Needs of Industry | 13th | | NRC Research Press, Toronto, CA (Accessed May 16, 2025)