Prediction of the ideal-gas thermodynamic properties for water

We report a suitable analytical representation of the ideal-gas Gibbs free energy for water, and also derive an efficient analytical representation of the ideal-gas entropy from the former expression. These two analytical representations only involve six molecular constants of water, whereas the conventional computation schemes require a great many experimental spectroscopy data or calorimetric data. The predicted results for the Gibbs free energies and entropy values of water are in excellent agreement with available experimental data. The present study provides a novel pathway of treating the anharmonic vibrations of the water molecule. (C) 2020 Elsevier B.V. All rights reserved.

Automated summary

The study introduces suitable analytical representations for the ideal-gas Gibbs free energy and entropy of water, which accurately predict values in agreement with experimental data. This novel approach provides a pathway for treating the anharmonic vibrations of water molecules.