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CO2 Dipole Moment: A Simple Model and Its Implications for CO2-Rock Interactions
Language
English
Obiettivo Specifico
1TR. Georisorse
Status
Published
JCR Journal
JCR Journal
Peer review journal
Yes
Title of the book
Issue/vol(year)
/13 (2023)
ISSN
2075-163X
Publisher
MDPI
Pages (printed)
87
Issued date
January 6, 2023
Alternative Location
Abstract
CO2 is a widespread fluid naturally occurring within the Earth crust or injected in deep strata for technological issues such as Carbon Capture and Storage (CCS). At STP conditions, CO2 is a gas, with a net zero dipole moment. Growing pressures produce an increase in its density. The reduced intermolecular distance causes a variation in the molecular structure, due to the intensification of mutual interactions. Some published spot data reveal the departure from the planarity of the bond angle while others provide few values of the CO2 dipole moment. Based on a small amount of literature-measured angle values, it was possible first to extrapolate a correlation between bond angle and density (R2 = 0.879). By fixing the partial charges distribution, we present a simple model that allows the calculation of the CO2 dipole moment directly from the geometry of the molecule, in the range of 179–162 degrees, 1-degree step. Results give values up to about 1 D. Being aware that this model is qualitative, it gives, however, an explanation of the experimental reactivity, and it also provides a valid tool in identifying zones in the crust where these reactions are likely to occur efficiently. Finally, we hypothesise the role of dry CO2 in the carbonate formation through the interactions with the basalts.
References
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Raveendran, P.; Ikushima, Y.; Wallen, S.L. Polar Attributes of Supercritical Carbon Dioxide. Acc. Chem. Res. 2005, 38, 478–485. [Google Scholar] [CrossRef] [PubMed]
Raveendran, P.; Wallen, S.L. Cooperative C-H···O Hydrogen Bonding in CO2-Lewis Base Complexes: Implications for Solvation in Supercritical CO2. J. Am. Chem. Soc. 2002, 124, 12590–12599. [Google Scholar] [CrossRef]
Sahena, F.; Zaidul, I.S.M.; Jinap, S.; Karim, A.A.; Abbas, K.A.; Norulaini, N.A.N.; Omar, A.K.M. Application of supercritical CO2 in lipid extraction—A review. J. Food Eng. 2009, 95, 240–253. [Google Scholar] [CrossRef]
Gouveia, L.; Nobre, B.P.; Marcelo, F.M.; Mrejen, S.; Cardoso, M.T.; Palavra, A.F.; Mendes, R.L. Functional food oil coloured by pigments extracted from microalgae with supercritical CO2. Food Chem. 2007, 101, 717–723. [Google Scholar] [CrossRef]
De Marco, I.; Riemma, S.; Iannone, R. Life cycle assessment of supercritical CO2 extraction of caffeine from coffee beans. J. Supercrit. Fluids 2018, 133, 393–400. [Google Scholar] [CrossRef]
Subramaniam, B.; Rajewski, R.A.; Snavely, K. Pharmaceutical processing with supercritical carbon dioxide. J. Pharm. Sci. 1997, 86, 885–890. [Google Scholar] [CrossRef]
Bertucco, A.; Canu, P.; Devetta, L.; Zwahlen, A.G. Catalytic Hydrogenation in Supercritical CO2: Kinetic Measurements in a Gradientless Internal-Recycle Reactor. Ind. Eng. Chem. Res. 1997, 36, 2626–2633. [Google Scholar] [CrossRef]
Blanchard, L.A.; Gu, Z.; Brennecke, J.F. High-Pressure Phase Behavior of Ionic Liquid/CO2 Systems. J. Phys. Chem. B 2001, 105, 2437–2444. [Google Scholar] [CrossRef]
Rochelle, C.A.; Moore, Y.A. The Solubility of Supercritical CO2 into Pure Water and Synthetic Utsira Porewater; British Geological Survey: Nottingham, UK, 2002; 28p. [Google Scholar]
Wang, Z.; Zhou, Q.; Guo, H.; Yang, P.; Lu, W. Determination of water solubility in supercritical CO2 from 313.15 to 473.15 K and from 10 to 50 MPa by in-situ quantitative Raman spectroscopy. Fluid Phase Equilibria 2018, 476, 170–178. [Google Scholar] [CrossRef]
Regnault, O.; Lagneau, V.; Catalette, H.; Schneider, H. Étude expérimentale de la réactivité du CO2 supercritique vis-à-vis de phases minérales pures. Implications pour la séquestration géologique de CO2. C. R. Geosci. 2005, 337, 1331–1339. [Google Scholar] [CrossRef]
Regnault, O.; Lagneau, V.; Schneider, H. Experimental measurement of portlandite carbonation kinetics with supercritical CO2. Chem. Geol. 2009, 265, 113–121. [Google Scholar] [CrossRef]
Criscenti, L.J.; Cygan, R.T. Molecular Simulations of Carbon Dioxide and Water: Cation Solvation. Environ. Sci. Technol. 2013, 47, 87–94. [Google Scholar] [CrossRef]
Rempel, K.U.; Liebscher, A.; Heinrich, W.; Schettler, G. An experimental investigation of trace element dissolution in carbon dioxide: Applications to the geological storage of CO2. Chem. Geol. 2011, 289, 224–234. [Google Scholar] [CrossRef]
Di Noto, V.; Vezzù, K.; Conti, F.; Giffin, G.A.; Lavina, S.; Bertucco, A. Broadband Electric Spectroscopy at High CO2 Pressure: Dipole Moment of CO2 and Relaxation Phenomena of the CO2–Poly(vinyl chloride) System. J. Phys. Chem. B 2011, 115, 9014–9021. [Google Scholar] [CrossRef]
Santosh, M.; Omori, S. CO2 flushing: A plate tectonic perspective. Gondwana Res. 2008, 13, 86–102. [Google Scholar] [CrossRef]
Stewart, E.M.; Ague, J.J.; Ferry, J.M.; Schiffries, C.M.; Tao, R.B.; Terry, T.; Isson, T.T.; Noah, J.; Planavsky, N.J. Carbonation and decarbonation reactions: Implications for planetary habitability. Am. Mineral. 2019, 104, 1369–1380. [Google Scholar] [CrossRef]
Gibbins, J.; Chalmers, H. Carbon capture and storage. Energy Policy 2000, 36, 4317–4322. [Google Scholar] [CrossRef]
Zhang, M.; Zhan, S.; Jin, Z. Recovery mechanisms of hydrocarbon mixtures in organic and inorganic nanopores during pressure drawdown and CO2 injection from molecular perspectives. Chem. Eng. J. 2020, 382, 122808. [Google Scholar] [CrossRef]
Pruess, K. On production behavior of enhanced geothermal systems with CO2 as working fluid. Energy Convers. Manag. 2008, 49, 1446–1454. [Google Scholar] [CrossRef]
Borgia, A.; Pruess, K.; Kneafsey, T.J.; Oldenburg, C.M.; Pan, L. Simulation of CO2-EGS in a fractured reservoir with salt precipitation. Energy Procedia 2013, 37, 6617–6624. [Google Scholar] [CrossRef]
Borgia, A.; Oldenburg, C.M.; Zhang, R.; Pan, L.; Daley, T.M.; Finsterle, S.; Ramakrishnan, T.S. Simulating CO2 injection into fractures and faults for Improved characterization of EGS sites. Geothermics 2017, 69, 189–201. [Google Scholar] [CrossRef]
Leitner, W. The coordination chemistry of carbon dioxide and its relevance for catalysis: A critical survey. Coord. Chem. Rev. 1996, 153, 257–284. [Google Scholar] [CrossRef]
Sato, H.; Matubayasi, N.; Nakahara, M.; Hirata, F. Which carbon oxide is more soluble? Ab initio study on carbon monoxide and dioxide in aqueous solution. Chem. Phys. Lett. 2000, 323, 257–262. [Google Scholar] [CrossRef]
Xantheas, S.S. Ab initio studies of cyclic water clusters (H2O)n, n = 1–6. Analysis of many body interactions. J. Chem. Phys. 1994, 100, 7523. [Google Scholar] [CrossRef]
Jena, N.R.; Mishra, P.C. An ab initio and density functional study of microsolvation of carbon dioxide in water clusters and formation carbonic acid. Theor. Chem. Acc. 2005, 114, 189–199. [Google Scholar] [CrossRef]
Zhang, Y.; Yang, J.; Yu, Y.-X. Dielectric Constant and Density Dependence of the Structure of Supercritical Carbon Dioxide Using a New Modified Empirical Potential Model: A Monte Carlo Simulation. J. Phys. Chem. B 2005, 109, 13375–13382. [Google Scholar] [CrossRef]
Cipriani, P.; Nardone, M.; Ricci, F.P.; Ricci, M.A. Orientational correlations in liquid and supercritical CO2: Neutron diffraction experiments and molecular dynamics simulations. Mol. Phys. 2001, 99, 301–308. [Google Scholar] [CrossRef]
Saharay, M.; Balasubramanian, S. Enhanced Molecular Multipole Moments and Solvent Structure in Supercritical Carbon Dioxide. ChemPhysChem 2004, 5, 1442–1445. [Google Scholar] [CrossRef]
Mi, W.; Ramos, P.; Maranhao, J.; Pavanello, M. Ab Initio Structure and Dynamics of CO2 at Supercritical Conditions. J. Phys. Chem. Lett. 2019, 10, 7554–7559. [Google Scholar] [CrossRef] [PubMed]
Saharay, M.; Balasubramanian, S. Evolution of Intermolecular Structure and Dynamics in Supercritical Carbon Dioxide with Pressure: An ab Initio Molecular Dynamics Study. J. Phys. Chem. B 2007, 111, 387–392. [Google Scholar] [CrossRef] [PubMed]
Anderson, K.E.; Mielke, S.L.; Siepmann, J.I.; Donald, G.; Truhlar, D.G. Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases. J. Phys. Chem. A 2009, 113, 2053–2059. [Google Scholar] [CrossRef] [PubMed]
Adya, A.K.; Wormald, C.J. Intra and intermolecular structure in the condensed phases of ethylene, ethane and carbon dioxide by neutron diffraction. Mol. Phys. 1992, 77, 1217–1246. [Google Scholar] [CrossRef]
Ishii, R.; Okazaki, S.; Odawara, O.; Okada, I.; Misawa, M.; Fukunaga, T. Structural study of supercritical carbon dioxide by neutron diffraction. Fluid Phase Equilibria 1995, 104, 291–304. [Google Scholar] [CrossRef]
Silvestroni, P. Fondamenti di Chimica; College English Association: San Antonio, TX, USA, 1996; ISBN 8808084019. [Google Scholar]
Wilmshurst, J.K. An Empirical Expression for Bond Dipole Moments. J. Phys. Chem. 1958, 62, 631–633. [Google Scholar] [CrossRef]
Breneman, C.M.; Wiberg, K.B. Determining atom-centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis. J. Comp. Chem. 1990, 11, 361. [Google Scholar] [CrossRef]
Schaef, H.T.; Loganathan, N.; Bowers, G.M.; Kirkpatrick, R.J.; Yazaydin, A.O.; Burton, S.D.; Hoyt, D.W.; Thanthiriwatte, K.S.; Dixon, D.A.; McGrail, B.P.; et al. Tipping Point for Expansion of Layered Aluminosilicates in Weakly Polar Solvents: Supercritical CO2. ACS Appl. Mater. Interfaces 2017, 9, 36783–36791. [Google Scholar] [CrossRef]
Propp, W.A.; Carleson, T.E.; Wai, C.M.; Huang, S. Transport of Metal Sulfides in Supercritical Carbon Dioxide; Lockheed Idaho Technologies Co.: Idaho Falls, CO, USA, 1996. [Google Scholar] [CrossRef]
Sanguinito, S.; Goodman, A.; Tkach, M.; Kutchko, B.; Culp, J.; Natesakhawat, S.; Fazio, J.; Fukai, I.; Crandall, D. Quantifying dry supercritical CO2-induced changes of the Utica Shale. Fuel 2018, 226, 54–64. [Google Scholar] [CrossRef]
Kwak, J.H.; Hu, J.Z.; Turcu, R.V.F.; Rosso, K.M.; Ilton, E.S.; Wang, C.; Sears, J.A.; Engelhard, M.H.; Felmy, A.R.; David, W.; et al. The role of H2O in the carbonation of forsterite in supercritical CO2. Int. J. Greenh. Gas Control. 2011, 5, 1081–1092. [Google Scholar] [CrossRef]
Rahmani, O.; Highfield, J.; Junin, R.; Tyrer, M.; Pour, A.B. Experimental Investigation and Simplistic Geochemical Modeling of CO₂ Mineral Carbonation Using the Mount Tawai Peridotite. Molecules 2016, 21, 353. [Google Scholar] [CrossRef]
Sugama, T.; Ecker, L.; Butcher, T. Carbonation of Rock Minerals by Supercritical Carbon Dioxide at 250 °C; Energy Resources Department/Energy Resources Division Brookhaven National Laboratory: Upton, LI, USA, 2010; p. 25. [Google Scholar] [CrossRef]
Tutolo, B.M.; Luhmann, A.J.; Kong, X.Z.; Saar, M.O.; Seyfried, W.E., Jr. Experimental Observation of Permeability Changes In Dolomite at CO2 Sequestration Conditions. Environ. Sci. Technol. 2014, 48, 2445–2452. [Google Scholar] [CrossRef]
Xu, T.; Pruess, K.; Apps, J. Numerical Studies of Fluid Rock Interaction in Enhanced Geothermal Systems (EGS) with CO2 as Working Fluid. In Proceedings of the Thirty-Third Workshop on Geothermal Reservoir Engineering Stanford University, Stanford, CA, USA, 28–30 January 2008. [Google Scholar]
Lupton, J.; Butterfield, D.; Lilley, M.; Evans, L.; Nakamura, K.; Chadwick Jr., W.; Resing, J.; Embley, R.; Olson, E.; Proskurowski, G.; et al. Submarine venting of liquid carbon dioxide on a Mariana Arc volcano. Geochem. Geophys. Geosyst. 2006, 7, Q08007. [Google Scholar] [CrossRef]
Chivas, A.R.; Barnes, I.; Evans, W.C.; Lupton, J.E.; Stone, J.O. Liquid carbon dioxide of magmatic origin and its role in volcanic eruptions. Nature 1987, 326, 587–589. [Google Scholar] [CrossRef]
Beccaluva, L.; Bonatti, E.; Dupuy, C.; Ferrara, G.; Innocenti, F.; Lucchini, F.; Macera, P.; Petrini, R.; Rossi, P.L.; Serri, G.; et al. Geochemistry and Mineralogy of Volcanic Rocks from ODP Sites 650, 651, 655, and 654 in the Tyrrhenian Sea. Proc. Ocean. Drill. Program Sci. Results 1990, 107, 49–74. [Google Scholar] [CrossRef]
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