Carbon Dioxide Solubility in Three Bis Tri (Fluromethylsulfonyl) Imide-Based Ionic Liquids
Abstract
:1. Introduction
2. Results and Discussion
2.1. CO2 Solubility Validation Test
2.2. ILs CO2 Solubility
2.3. Simulation Interaction Parameters
2.4. Henry’s Law Constant, Enthalpies and Entropies
3. Materials and Method
3.1. Materials
3.2. Density Measurement
3.3. Solubility Analysis
3.4. Thermodynamic Modelling
- van der Waals one single binary interaction parameter;
- van der Waals two binary interaction parameters;
- NRTL model combined with Wong–Sandler mixing rules (WS-NRTL).
3.4.1. van der Waals Mixing Rules
3.4.2. Critical Properties Calculations
3.5. Binary Interaction Parameter Optimization
3.6. Henry’s Law Constant, Enthalpy of Absorption and Entropy of Solvation
4. Discussion and Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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IL1 | |||||
---|---|---|---|---|---|
303.15 K | 323.15 K | 343.15 K | |||
Pressure (MPa) | Pressure (MPa) | Pressure (MPa) | |||
0.034 | 0.0997 | 0.026 | 0.1003 | 0.020 | 0.0999 |
0.065 | 0.1998 | 0.051 | 0.2002 | 0.040 | 0.1999 |
0.094 | 0.2994 | 0.073 | 0.2999 | 0.057 | 0.2994 |
0.122 | 0.4002 | 0.092 | 0.4003 | 0.073 | 0.3997 |
0.148 | 0.5004 | 0.111 | 0.4989 | 0.090 | 0.4999 |
0.172 | 0.5988 | 0.130 | 0.5990 | 0.106 | 0.5994 |
0.195 | 0.7003 | 0.149 | 0.7006 | 0.121 | 0.7011 |
0.217 | 0.8003 | 0.167 | 0.8002 | 0.136 | 0.7994 |
0.238 | 0.9000 | 0.184 | 0.8995 | 0.151 | 0.9007 |
0.259 | 0.9999 | 0.201 | 0.9998 | 0.164 | 1.0004 |
0.278 | 1.1000 | 0.217 | 1.0990 | 0.176 | 1.1005 |
0.296 | 1.1990 | 0.231 | 1.1990 | 0.189 | 1.1998 |
0.314 | 1.3000 | 0.246 | 1.3010 | 0.200 | 1.2992 |
0.329 | 1.4000 | 0.262 | 1.3990 | 0.213 | 1.3989 |
0.345 | 1.4995 | 0.276 | 1.4991 | 0.224 | 1.5003 |
IL2 | |||||
323.15 K | 333.15 K | 343.15 K | |||
Pressure (MPa) | Pressure (MPa) | Pressure (MPa) | |||
0.026 | 0.0998 | 0.024 | 0.0999 | 0.022 | 0.1003 |
0.053 | 0.1999 | 0.049 | 0.1997 | 0.044 | 0.2009 |
0.077 | 0.2999 | 0.070 | 0.2985 | 0.061 | 0.2993 |
0.098 | 0.3999 | 0.089 | 0.4001 | 0.078 | 0.3996 |
0.118 | 0.5005 | 0.108 | 0.5008 | 0.094 | 0.4988 |
0.139 | 0.5991 | 0.127 | 0.5987 | 0.111 | 0.5990 |
0.157 | 0.7006 | 0.143 | 0.6992 | 0.127 | 0.7008 |
0.174 | 0.8010 | 0.160 | 0.8009 | 0.143 | 0.7998 |
0.193 | 0.8993 | 0.176 | 0.8997 | 0.158 | 0.8997 |
0.211 | 1.0006 | 0.193 | 0.9996 | 0.172 | 1.0007 |
0.228 | 1.0998 | 0.207 | 1.1006 | 0.187 | 1.0997 |
0.245 | 1.2002 | 0.223 | 1.1998 | 0.202 | 1.1997 |
0.261 | 1.2999 | 0.240 | 1.2995 | 0.216 | 1.2991 |
0.272 | 1.3999 | 0.255 | 1.4165 | 0.227 | 1.3989 |
0.289 | 1.5071 | 0.264 | 1.4991 | 0.238 | 1.5003 |
IL3 | |||||
303.15 K | 323.15 K | 343.15 K | |||
Pressure (MPa) | Pressure (MPa) | Pressure (MPa) | |||
0.034 | 0.0999 | 0.025 | 0.0999 | 0.016 | 0.0986 |
0.066 | 0.1998 | 0.051 | 0.1998 | 0.037 | 0.1997 |
0.096 | 0.3004 | 0.075 | 0.2996 | 0.056 | 0.2999 |
0.124 | 0.4004 | 0.097 | 0.4003 | 0.074 | 0.4000 |
0.151 | 0.5009 | 0.115 | 0.5001 | 0.089 | 0.4941 |
0.176 | 0.5994 | 0.136 | 0.6005 | 0.106 | 0.6003 |
0.200 | 0.7012 | 0.155 | 0.6987 | 0.124 | 0.6991 |
0.222 | 0.8006 | 0.173 | 0.7992 | 0.138 | 0.7956 |
0.243 | 0.8988 | 0.192 | 0.9007 | 0.154 | 0.8949 |
0.267 | 0.9937 | 0.208 | 0.9996 | 0.169 | 1.0003 |
0.284 | 1.1005 | 0.226 | 1.1007 | 0.186 | 1.1251 |
0.303 | 1.2000 | 0.243 | 1.2004 | 0.198 | 1.2005 |
0.321 | 1.3002 | 0.257 | 1.3005 | 0.211 | 1.3053 |
0.341 | 1.4084 | 0.276 | 1.4219 | 0.227 | 1.4093 |
0.353 | 1.5013 | 0.288 | 1.5003 | 0.238 | 1.4990 |
Ionic Liquids + CO2 | Temperature (°C) | Binary Interaction Parameter (k12) | % AAD | |||
---|---|---|---|---|---|---|
IL1 | 30 | −0.0711 | 7.52 | |||
50 | −0.0857 | 6.37 | ||||
70 | −0.1090 | 5.68 | ||||
IL2 | 50 | −0.1030 | 6.39 | |||
60 | −0.1200 | 6.57 | ||||
70 | −0.1310 | 5.67 | ||||
IL3 | 30 | −0.0737 | 6.85 | |||
50 | −0.0956 | 5.43 | ||||
70 | −0.1160 | 3.14 | ||||
Ionic Liquids + CO2 | Temperature (°C) | Binary Interaction Parameter | % AAD | |||
(k12) | (l12) | |||||
IL1 | 30 | −0.0029 | 0.0139 | 0.38 | ||
50 | −0.0081 | 0.0149 | 1.01 | |||
70 | −0.0107 | 0.0173 | 0.63 | |||
IL2 | 50 | −0.0372 | 0.0134 | 0.96 | ||
60 | −0.0455 | 0.0143 | 1.04 | |||
70 | −0.0493 | 0.0149 | 1.49 | |||
IL3 | 30 | −0.0166 | 0.0103 | 6.85 | ||
50 | −0.0347 | 0.0099 | 0.87 | |||
70 | −0.0717 | 0.0066 | 1.48 | |||
Ionic Liquids + CO2 | Temperature (°C) | Binary Interaction Parameter | % AAD | |||
(k12) | (τ12) | (τ21) | ||||
IL1 | 30 | 0.8930 | −0.4706 | 0.0017 | 0.41 | |
50 | 0.8619 | −0.6007 | 0.1619 | 0.87 | ||
70 | 0.8039 | −0.9079 | 0.6283 | 0.59 | ||
IL2 | 50 | 0.7568 | −0.4833 | −0.1106 | 0.97 | |
60 | 0.7212 | −0.4676 | −0.1439 | 1.00 | ||
70 | 0.7013 | −0.5794 | 0.0076 | 1.34 | ||
IL3 | 30 | 0.9156 | 0.1346 | −0.6906 | 0.43 | |
50 | 0.8161 | −0.4606 | −0.0019 | 0.85 | ||
70 | 0.6969 | −0.3518 | −0.0001 | 1.53 |
Ionic Liquid (ILs) | Henry’s Law Constant (MPa) | (kJ/mol) | (KJ/Kmol·K) | ||
---|---|---|---|---|---|
T = 30 °C | T = 50 °C | T = 70 °C | |||
IL1 | 2.79 | 3.83 | 4.90 | −12.80 | −37.78 |
T = 50 °C | T = 60 °C | T = 70 °C | |||
IL2 | 3.66 | 4.05 | 4.58 | −10.33 | −31.04 |
IL3 | T = 30 °C | T = 50 °C | T = 70 °C | ||
2.71 | 3.82 | 5.13 | −13.79 | −42.80 |
Ionic Liquid | Nomenclature | Acronym | Structure |
---|---|---|---|
1-Decyl-3-MethylimidazoliumBis (Trifluromethylsulfonyl Imide) (≥98.0%, water: 8 ppm) * CAS Number: 433337-23-6 | C15H26F6N3O4S2 | IL1 | |
1-Hexadecyl-3-Methyl imidazoliumBis (Trifluromethylsulfonyl Imide) (≥98.0%, water: 146 ppm) * CAS Number: 404001-50-9 | C21H40F6N3O4S2 | IL2 | |
Triethyl tetradecyl Ammonium Bis Bis (Trifluromethylsulfonyl Imide) (≥98.0%, water: 102 ppm) * CAS Number: n/a | C20H44F6N2O4S2 | IL3 | |
Temperature (K) | Density (g/cm3) | ||
---|---|---|---|
IL1 | IL2 | IL3 | |
303.15 | 1.2727 | - | 1.1608 |
308.15 | 1.2684 | - | 1.1569 |
313.15 | 1.2640 | - | 1.1529 |
318.15 | 1.2597 | - | 1.1488 |
323.15 | 1.2553 | 1.1693 | 1.1446 |
328.15 | 1.2510 | 1.1652 | 1.1405 |
333.15 | 1.2465 | 1.1612 | 1.1362 |
338.15 | 1.2418 | 1.1572 | 1.1317 |
343.15 | 1.2368 | 1.1532 | 1.1270 |
Component | Tc (K) | Pc (Bar) | ω |
---|---|---|---|
IL1 | 1345.1 | 18.700 | 0.5741 |
IL2 | 1195.4 | 18.347 | 0.9176 |
IL3 | 1207.7 | 14.265 | 1.1367 |
CO2 | 304.1 | 73.800 | 0.2390 |
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Quaye, E.; Henni, A.; Shirif, E. Carbon Dioxide Solubility in Three Bis Tri (Fluromethylsulfonyl) Imide-Based Ionic Liquids. Molecules 2024, 29, 2784. https://doi.org/10.3390/molecules29122784
Quaye E, Henni A, Shirif E. Carbon Dioxide Solubility in Three Bis Tri (Fluromethylsulfonyl) Imide-Based Ionic Liquids. Molecules. 2024; 29(12):2784. https://doi.org/10.3390/molecules29122784
Chicago/Turabian StyleQuaye, Eric, Amr Henni, and Ezeddin Shirif. 2024. "Carbon Dioxide Solubility in Three Bis Tri (Fluromethylsulfonyl) Imide-Based Ionic Liquids" Molecules 29, no. 12: 2784. https://doi.org/10.3390/molecules29122784