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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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2025-06-01
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| Series: | Chemical Thermodynamics and Thermal Analysis |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667312625000070 |
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