Abstract
Supramolecular polymers have great application potential in oilfield production. Therefore, according to the characteristics and production requirements of low-permeability oilfields, developing new supramolecular functional units will be a research trend in the future. In this work, a cyclodextrin-modified Trimellitic acid (TA-β-CD) molecule was designed as the new supramolecular functional units. Then, molecular dynamics (MD) simulations and quantum chemistry (QC) calculations were employed to investigate the TA-βCD and poly acrylamide (pAM-Ad) assembly mechanism, intermolecular interaction and dynamic characteristics. It is found that polyacrylamide supramolecular polymer exists in the form of molecular coils in water. Through the molecular recognition and molecular docking of β-CD and Ad molecules, different molecular coils were linked together by Ad-β-CD supramolecular assembly. Finally, three-dimensional network structure was formed, which greatly increased the viscosity of the system. During this mechanism, the TA-βCD behaves as a "two-way connector", becoming the connection point of the three-dimensional space network. Based on our results, the general rules of supramolecular flooding can be summarized at the molecular level, which helps screen out efficient supramolecular polymers units.
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