A simple group contribution correlation for the prediction of ionic liquid heat capacities at different temperatures

作者：Ahmadi Alireza; Haghbakhsh Reza; Raeissi Sona^*; Hemmati Vahid

来源：Fluid Phase Equilibria, 2015, 403: 95-103.

DOI：10.1016/j.fluid.2015.06.009

• Physical property
• Thermophysical property
• Specific heat
• Estimation
• Ionic liquids

The heat capacities of pure ionic liquids (ILs) are among the thermophysical properties that are required for certain engineering calculations and designs. In this study, a simple correlation is presented for the prediction of the heat capacities of pure ionic liquids. This correlation is a temperature-dependent relation that uses temperature, molecular weight and the number of atoms (such as carbon, hydrogen, oxygen, nitrogen, etc.) in the structure of the IL as input parameters. A dataset of approximately 128 different ILs, consisting of 4822 data points, was used to develop and validate this general correlation, covering a temperature range from 190 to 663 K. Nearly three-quarters of the data were used for optimization and a quarter for validation. The resulting correlation gives good estimations for heat capacities, while having a number of advantages over previous literatures methods. These advantages include (a) being very simple; (b) not requiring any experimental data as input parameters; (c) being more global than previous literature models by having been constructed over a larger databank of ionic liquids; (d) being accurate. The average absolute relative deviation (AARD%) was calculated to be 5.8% for the optimization dataset, and 5.6% for the validation dataset. This is smaller than what is obtained for the literature atomic-contribution methods proposed by Farahani et al. and Sattari et al., with AARD% values of 14.2% and 6.6%, respectively, based on the validation dataset of this study.

• 出版日期2015-10-15