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HIGHBIO2 PROJECT PUBLICATION Modeling gas solubility in imidazolium-based ILs Experimental determination is often difficult, time-consuming, expensive and the temperature and pressure range in which the solubility is measured is limited. Therefore, it is highly desirable to develop theoretical models for estimating the gas solubility in ILs over a wide range of conditions, and then to gain a fundamental understanding of the factors that control the solubility and selectivity for the target gas CO2. Thermodynamic models representing gas solubilities in ILs have already been proposed, and statistical associating fluid theory (SAFT) models were recommended due to their physical background. Several SAFT-based models have been developed to represent the gas solubility in imidazolium-based ILs, including truncated perturbed-chain polar SAFT (tPC-PSAFT), PC-SAFT, soft-SAFT, heterosegmented SAFT, SAFT-γ as well as ePC-SAFT. Among the existing SAFT-based models, most need binary fitting parameters that are adjusted to gas solubility in order to represent gas solubility quantitatively. However, the modeling of ePC-SAFT can be used to quantitatively predict CO2 solubilities in ILs between 293 K and 450 K and up to 950 bar (Ji et al., 2012). The model can qualitatively predict the solubility of H2S in these ILs at temperatures from 303.15 K to 353.15 K and at pressures up to 20 bar, and the solubility of O2 in ILs at temperatures from 293 K to 413 K and at pressures up to 90 bar. The model can also predict the much lower gas solubility of CH4, CO, and H2 in ILs compared to those for CO2 and H2S (Ji et al. 2013a).This is illustrated in Figure 1. Figure 1 (a) represents experimental and predicted solubility of H2, CO2 and H2S in [C6mim][Tf2N] at 333 K, and Figure 1 (b) compares the solubility of CO, CO2 and H2S in [C4mim][PF6] at 313 K. The experimental observation of the very low solubilities of both H2 and CO in ILs (10 times lower than those for CO2 and H2S at 100 bar) is captured correctly by applying ePC-SAFT in a predictive way. That is, without the need for binary interaction parameters, ePC- SAFT reproduces the trend of experimental gas solubilities qualitatively well (Ji et al., 2013a). 70PDF Image | BIOMASS TO ENERGY AND CHEMICALS HighBio2 Project Publication
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