Wang Jun, Jia Chun-Sheng, Li Chang-Jun, Peng Xiao-Long, Zhang Lie-Hui, Liu Jian-Yi
State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, People's Republic of China.
ACS Omega. 2019 Nov 5;4(21):19193-19198. doi: 10.1021/acsomega.9b02488. eCollection 2019 Nov 19.
We first report three reliable analytical expressions of the entropy, enthalpy and Gibbs free energy of carbon dioxide (CO) and perform predictions of these three thermodynamic quantities on the basis of the proposed analytical expressions and in terms of experimental values of five molecular constants for CO. The average relative deviations of the calculated values from the National Institute of Standards and Technology database over the temperature range from 300 to 6000 K are merely 0.053, 0.95, and 0.070%, respectively, for the entropy, enthalpy, and Gibbs free energy. The present predictive expressions are away from the utilization of plenty of experimental spectroscopy data and are applicable to treat CO capture and storage processes.
我们首次报道了二氧化碳（CO）熵、焓和吉布斯自由能的三个可靠解析表达式，并基于所提出的解析表达式以及CO的五个分子常数的实验值对这三个热力学量进行了预测。在300至6000K的温度范围内，计算值与美国国家标准与技术研究院数据库相比，熵、焓和吉布斯自由能的平均相对偏差分别仅为0.053%、0.95%和0.070%。当前的预测表达式无需大量实验光谱数据，适用于处理CO的捕集与封存过程。
