CO2 Dipole Moment: A Simple Model and Its Implications for CO2-Rock Interactions
Abstract
:1. Introduction
2. CO2 Molecular Structure Generalities and Geometry Variations
Temp (K) | Press (MPa) | Density (kg/m3) | Bond Angle | Specific Enthalpy (kJ/mol) | Aggr. State According NIST | Internal Energy (kJ/mol) | Cv (J/mol·K) | Cp (J/mol·K) | Ref |
---|---|---|---|---|---|---|---|---|---|
273.15 | 0.1 | 1.78 | 180 | 21.34 | 19.08 | 27.81 | 36.38 | ||
298 | 0.1 | 1.78 | 178.3 | 22.257 | 19.792 | 28.928 | 37.435 | [27] | |
220 | 0.85 | 1167 | 166.27 | 3.8198 | liq | 3.7877 | 42.696 | 86.257 | [35] |
320 | 10.2 | 477.4 | 169.4 | 15.659 | sc | 14.719 | 46.314 | 328.55 | [32] |
222 | 0.65 | 1158 | 163 | 19.027 | liq | 17.354 | 28.374 | 41.522 | [34] |
310 | 10.1 | 690.36 | 169 | 13.046 | sc | 12.402 | 43.801 | 190.11 | [36] |
320 | 9.7 | 403 | 165.01 | 16.486 | sc | 15.427 | 46.475 | 315.33 | [36] |
320 | 9.2 | 335.8 | 165.01 | 17.327 | sc | 16.121 | 45.272 | 240.56 | [36] |
3. A Simple Model to Evaluate the Single Molecule CO2 Dipole Moment
3.1. Partial Charge of Carbon and Oxygen Atoms
= 4 − [2 + 4 × (2.55/(2.55 + 3.44))] = +0.29 e;
= 6 − [4 + 4 × (3.44/(3.44 + 2.55))] = −0.29 e.
3.2. Partial Charge of the C=O Couple
3.3. The Dipole Moment of the C=O Couple
3.4. The Dipole Moment of the Entire CO2 Molecule
4. Discussion
Capability of CO2 to Bind and Solubilise Elements
5. Conclusions
Author Contributions
Funding
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Temp (K) | Press (Mpa) | Density (kg/m3) | Bond Angle | Specific Enthalpy (kJ/mol) | Internal Energy (kJ/mol) | Cv (J/mol·K) | Cp (J/mol·K) | |
---|---|---|---|---|---|---|---|---|
Temp (K) | 1.00 | 0.77 | −0.67 | 0.15 | 0.34 | 0.38 | 0.50 | 0.72 |
Press (Mpa) | 0.77 | 1.00 | −0.07 | −0.43 | −0.14 | -0.08 | 0.85 | 0.94 |
Density (kg/m3) | -0.67 | -0.07 | 1.00 | −0.74 | -0.69 | -0.69 | 0.19 | -0.08 |
Bond Angle | 0.15 | −0.43 | −0.74 | 1.00 | 0.48 | 0.45 | −0.56 | −0.44 |
Specific Enthalpy (kJ/mol) | 0.34 | −0.14 | −0.69 | 0.48 | 1.00 | 1.00 | −0.58 | −0.17 |
Internal energy (kJ/mol) | 0.38 | −0.084 | −0.69 | 0.45 | 1.00 | 1.00 | −0.54 | −0.12 |
Cv (J/mol·K) | 0.50 | 0.85 | 0.19 | −0.56 | −0.58 | −0.54 | 1.00 | 0.88 |
Cp (J/mol·K) | 0.72 | 0.94 | −0.08 | −0.44 | −0.17 | −0.12 | 0.88 | 1.00 |
Factor 1 | Factor 2 | |
---|---|---|
Temp (K) | −0.53 | 0.83 |
Press (Mpa) | 0.07 | 0.97 |
Density (kg/m3) | 0.91 | −0.19 |
Bond Angle | −0.72 | −0.35 |
Specific Enthalpy (kJ/mol) | −0.92 | −0.11 |
Internal energy (kJ/mol) | −0.91 | −0.06 |
Cv (J/mol·K) | 0.46 | 0.87 |
Cp (J/mol·K) | 0.1 | 0.97 |
% Total Variance | 48.53 | 39.41 |
Cumulative Variance | 48.53 | 87.94 |
Eigenvalue | 3.88 | 3.15 |
Cumulative Eigenvalue | 3.88 | 7.03 |
Number (n) of Water Molecules | Dipole Moment (Debye) |
---|---|
3 | 0.837 |
4 | 2.325 |
5 | 4.192 |
6 | 1.235 |
7 | 4.419 |
8 | 3.400 |
Extraction (mg Metal/g Fluid) | ||||||||
---|---|---|---|---|---|---|---|---|
Fluid | As | Cd | Co | Cu | Pb | Fe | Ni | Zn |
Pure CO2 0.76 g/mL, 71 °C | 7.6 × 10−4 | 1.8 × 10−5 | 1.1 × 10−5 | 1.0 × 10−3 | 2.8 × 10−4 | 4.2 × 10−4 | 1.3 × 10−2 | 4.7 × 10−3 |
Water 0.99 g/mL, 68 °C | 2.4 × 10−2 | 1.5 × 10−4 | 2.2 × 10−4 | 6.2 × 10−5 | 2.0 × 10−5 | 1.2 × 10−2 | 3.2 × 10−4 | 1.2 × 10−4 |
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Calcara, M.; Caricaterra, M. CO2 Dipole Moment: A Simple Model and Its Implications for CO2-Rock Interactions. Minerals 2023, 13, 87. https://doi.org/10.3390/min13010087
Calcara M, Caricaterra M. CO2 Dipole Moment: A Simple Model and Its Implications for CO2-Rock Interactions. Minerals. 2023; 13(1):87. https://doi.org/10.3390/min13010087
Chicago/Turabian StyleCalcara, Massimo, and Matteo Caricaterra. 2023. "CO2 Dipole Moment: A Simple Model and Its Implications for CO2-Rock Interactions" Minerals 13, no. 1: 87. https://doi.org/10.3390/min13010087