Design of CO2 Thickeners and Role of Aromatic Rings in Enhanced Oil Recovery Using Molecular Dynamics

Oligomers of PDMS (M1), polyFast (M2), modified PVEE (M3 and M4), and two new molecules with cyclic cores (M5 and M6) were studied to understand their ability to thicken the sc-CO2 at 377 K and 55 MPa, without any cosolvent. It was observed that PDMS and polyFast behaved in the known ways. PDMS does not improve the viscosity of the system without a cosolvent and PolyFast enhances the viscosity by a large margin. M3 and M4 also have not improved the viscosity significantly even with the introduction of a styrene component, but which has improved their solubilities in the fluid. M5 and M6, however, are observed to have enhanced the viscosity similar to that of polyFast due to their structural advantage and pi-pi interactions between the molecules. These molecules were also tested for their synthesizability, and their synthesis is found to be moderately easy.

Automated summary

Oligomers of PDMS (M1), polyFast (M2), modified PVEE (M3 and M4), and two new molecules with cyclic cores (M5 and M6) were studied for their ability to thicken sc-CO2 without a cosolvent at 377 K and 55 MPa. PDMS and polyFast behaved as expected, with PDMS not improving viscosity and polyFast significantly enhancing it. M3 and M4 did not significantly improve viscosity even with the introduction of a styrene component, but solubility in the fluid was improved. M5 and M6, however, showed enhanced viscosity similar to polyFast due to their structural advantage and pi-pi interactions. The synthesis of these molecules was found to be moderately easy.