Prediction of the ideal-gas thermodynamic properties for water

被引：68
|
作者：
Wang, Chao-Wen [1 ]
Wang, Jun [1 ]
Liu, Yu-Song [2 ]
Li, Ji [1 ]
Peng, Xiao-Long [1 ]
Jia, Chun-Sheng [1 ]
Zhang, Lie-Hui [1 ]
Yi, Liang-Zhong [3 ]
Liu, Jian-Yi [1 ]
Li, Chang-Jun [1 ]
Jia, Xu [4 ]
机构：
[1] Southwest Petr Univ, State Key Lab Oil & Gas Reservoir Geol & Exploita, Chengdu 610500, Peoples R China
[2] Northeast Normal Univ, Geog Sci Inst, Changchun 130022, Peoples R China
[3] Sichuan Police Coll, Luzhou 646000, Sichuan, Peoples R China
[4] Chengdu Med Coll, Noncoding RNA & Drug Discovery Key Lab Sichuan Pr, Chengdu 610500, Peoples R China
来源：
JOURNAL OF MOLECULAR LIQUIDS | 2021年 / 321卷
基金：
中国国家自然科学基金;
关键词：
Gibbs free energy; Entropy; Analytical representation; Theoretical prediction; Water; GIBBS FREE-ENERGY; GASIFICATION; EQUILIBRIUM; ADSORPTION; ENTHALPY; REMOVAL; STATE; TEMPERATURE; PRESSURES; MOLECULES;
D O I：
10.1016/j.molliq.2020.114912
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
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页数：6
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