Predictions of thermodynamic properties for hydrogen sulfide

• Published in: Journal of molecular liquids 2020-10, Vol.315, p.113751, Article 113751
• Main Authors: Jia, Chun-Sheng, Li, Ji, Liu, Yu-Song, Peng, Xiao-Long, Jia, Xu, Zhang, Lie-Hui, Jiang, Rui, Li, Xiao-Ping, Liu, Jian-Yi, Zhao, Yu-Long
• Format: Article
• Language: English
• Subjects: Closed-form representation; Entropy; Gibbs free energy; Hydrogen sulfide; Theoretical prediction
• ISSN: 0167-7322; 1873-3166
• DOI: 10.1016/j.molliq.2020.113751

Equilibrium conditions of many chemical and physical processes can be determined from minimization of the Gibbs free energy of the system. Suitable closed-form representations of the Gibbs free energy and entropy of hydrogen sulfide remain unsolved in the communality of science and engineering. Here we report two suitable closed-form representations for the Gibbs free energy and entropy of hydrogen sulfide, which involve merely six molecular constants of the hydrogen sulfide molecule, whereas the conventional computation models require a great many experimental spectroscopy data. In the temperature range from 300 to 6000 K, the average relative deviations of the predicted molar Gibbs free energy and entropy values from the National Institute of Standards and Technology database are 0.185% and 0.191%, respectively. Our study presents a novel pathway of predictions of thermodynamic properties for highly toxic hydrogen sulfide. •We report two efficient closed-form representations for the Gibbs free energy and entropy of hydrogen sulfide.•Present closed-form representations only involve six molecular constants of hydrogen sulfide.•We excellently predict the molar Gibbs free energy and entropy values for hydrogen sulfide.