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Activity Coefficient and CO2 Solubility Studies of Aqueous Alkyl Ammonium Salts Using Electrolyte PC-SAFT EOS

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Abstract

In this work, the electrolyte PC-SAFT equation of state (EOS) was utilized to study the alkylammonium salts in aqueous solutions. In this regard, the mean ionic activity coefficient (MIAC) experimental data of thirteen binary salt–water systems were studied. For each ion, five adjustable parameters were fitted using the MIAC experimental data. The ion-based and fully dissociated approaches were used to optimize the model parameters. The average deviation between experimental data and the model calculated is about 5%. The results show that the electrolyte PC-SAFT EOS can reasonably correlate the MIACs of alkylammonium salts in aqueous solutions. In addition, the electrolyte PC-SAFT EOS was used to estimate the CO2 solubility in the aqueous tetrabutylammonium bromide solution. In this regard, the ion-specific parameters were used and a binary interaction coefficient between CO2 and cation was fitted to correlate the gas solubility at different temperatures. The results show that the electrolyte PC-SAFT EOS can estimate the CO2 solubility reasonably well from a quantitative point of view.

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Authors and Affiliations

  1. College of Food and Pharmacy and Chemical Engineering, ChiFeng Industry Vocational Technology College, Chifeng, 024005, Inner Mongolia, China

    Menglin Sun

  2. School of Materials Science and Engineering, YingKou Institute of Technology, Yingkou, 115014, Liaoning, China

    Jia Cai

  3. School of Chemical Engineering, Iran University of Science and Technology, Tehran, Iran

    Reza Shahriari

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  1. Menglin Sun
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  2. Jia Cai
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  3. Reza Shahriari
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Correspondence to Menglin Sun or Reza Shahriari.

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Appendix A: The Gibbs Free Energy of Solvation and Enthalpy of Hydration

Appendix A: The Gibbs Free Energy of Solvation and Enthalpy of Hydration

The Gibbs free energy of solvation and enthalpy of hydration of aqueous electrolyte solutions have been predicted using electrolyte PC-SAFT EOS by incorporating the Born solvation term into Eq. 1. The Born equation is used to account for the solvation energy as follows [33]:

$$\frac{{A}^{ \text{Born}}}{N{k}_{ \text{B}}T}=-\frac{{e}^{2}}{4\pi {k}_{ \text{B}}T{\varepsilon }_{0}}\left(1-\frac{1}{\varepsilon }\right)\sum_{i}\frac{{x}_{i}{z}_{i}^{2}}{{\sigma }_{i}}$$
(25)

Details can be found in our previous work [6]. In Tables 7 and 8, the Gibbs free energy and enthalpy of hydration of ordinary salts and alkylammonium salts have been presented.

Table 7 Prediction of Gibbs Free Energy and enthalpy of hydration (kJ·mol−1) of ordinary salts at 1 bar and 298.15 K
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Table 8 Prediction of Gibbs free energy and enthalpy of hydration (kJ·mol−1) of alkylammonium salts at 1 bar and 298.15 K
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Sun, M., Cai, J. & Shahriari, R. Activity Coefficient and CO2 Solubility Studies of Aqueous Alkyl Ammonium Salts Using Electrolyte PC-SAFT EOS. J Solution Chem 51, 1229–1246 (2022). https://doi.org/10.1007/s10953-022-01184-w

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