CO2-philicity of crude oil constituents: A computational study
The present ab initio study has investigated the affinity of CO2 to various binding sites in molecules that consist of an aromatic ring with aliphatic substituents. The effect of unspecific solvation was included with a polarizable continuum model. In all cases, CO2 has the largest affinity towards...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-06-01
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| Series: | Chemical Thermodynamics and Thermal Analysis |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667312625000070 |
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| author | Lionel T. Fogang Syed M.S. Hussain Theis I. Solling |
| author_facet | Lionel T. Fogang Syed M.S. Hussain Theis I. Solling |
| author_sort | Lionel T. Fogang |
| collection | DOAJ |
| description | The present ab initio study has investigated the affinity of CO2 to various binding sites in molecules that consist of an aromatic ring with aliphatic substituents. The effect of unspecific solvation was included with a polarizable continuum model. In all cases, CO2 has the largest affinity towards the aromatic ring. This preference is small (free energy differences of less than 5 kJ mol−1). When evaluating the electronic interactions alone, that is using 0 K electronic energies, that complex consisting of CO2 adhering to the organic molecule is favoured. However, when including entropy effects, that is using 298.15 K free energies, the separated species become the most favourable combination. This highlights any subtle molecular-level interaction will not play a role in the context of oil reservoirs because they are usually warmer than 100 °C. Leaving computational uncertainties aside, the repulsive interactions align with the experimental observation of minimal CO2 solubility at room temperatures. Thus, the solubility that is relevant at reservoir conditions really is determined by bulk phenomena. |
| format | Article |
| id | doaj-art-1a327a73bb9f420898606c947ba75ff8 |
| institution | Kabale University |
| issn | 2667-3126 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Thermodynamics and Thermal Analysis |
| spelling | doaj-art-1a327a73bb9f420898606c947ba75ff82025-01-23T05:27:56ZengElsevierChemical Thermodynamics and Thermal Analysis2667-31262025-06-0118100167CO2-philicity of crude oil constituents: A computational studyLionel T. Fogang0Syed M.S. Hussain1Theis I. Solling2College of Petroleum Engineering & Geosciences, King Fahd University of Petroleum & Minerals, 31261 Dhahran, Saudi ArabiaCollege of Petroleum Engineering & Geosciences, King Fahd University of Petroleum & Minerals, 31261 Dhahran, Saudi ArabiaCorresponding author.; College of Petroleum Engineering & Geosciences, King Fahd University of Petroleum & Minerals, 31261 Dhahran, Saudi ArabiaThe present ab initio study has investigated the affinity of CO2 to various binding sites in molecules that consist of an aromatic ring with aliphatic substituents. The effect of unspecific solvation was included with a polarizable continuum model. In all cases, CO2 has the largest affinity towards the aromatic ring. This preference is small (free energy differences of less than 5 kJ mol−1). When evaluating the electronic interactions alone, that is using 0 K electronic energies, that complex consisting of CO2 adhering to the organic molecule is favoured. However, when including entropy effects, that is using 298.15 K free energies, the separated species become the most favourable combination. This highlights any subtle molecular-level interaction will not play a role in the context of oil reservoirs because they are usually warmer than 100 °C. Leaving computational uncertainties aside, the repulsive interactions align with the experimental observation of minimal CO2 solubility at room temperatures. Thus, the solubility that is relevant at reservoir conditions really is determined by bulk phenomena.http://www.sciencedirect.com/science/article/pii/S2667312625000070CO2 adhesionAb InitioWeak molecular complexesComposite methods |
| spellingShingle | Lionel T. Fogang Syed M.S. Hussain Theis I. Solling CO2-philicity of crude oil constituents: A computational study Chemical Thermodynamics and Thermal Analysis CO2 adhesion Ab Initio Weak molecular complexes Composite methods |
| title | CO2-philicity of crude oil constituents: A computational study |
| title_full | CO2-philicity of crude oil constituents: A computational study |
| title_fullStr | CO2-philicity of crude oil constituents: A computational study |
| title_full_unstemmed | CO2-philicity of crude oil constituents: A computational study |
| title_short | CO2-philicity of crude oil constituents: A computational study |
| title_sort | co2 philicity of crude oil constituents a computational study |
| topic | CO2 adhesion Ab Initio Weak molecular complexes Composite methods |
| url | http://www.sciencedirect.com/science/article/pii/S2667312625000070 |
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