Molecular Insights into Cyclodextrin-Adamantane-Modified Copolymer Host-Guest Interactions

Supramolecular polymer flooding has great potential in solving the problems of difficult injection and low recovery in low-permeability polymer reservoirs. However, the self-assembly mechanism of supramolecular polymers is not yet to be fully understood at the molecular level. In this work, molecular dynamics simulations were used to explore the formation of cyclodextrin and adamantane-modified supramolecular polymer hydrogels; the self-assembly mechanism was summarized; and the effect of concentration on the oil displacement index was evaluated. The assembly mechanism of supramolecular polymers can be attributed to the "node-rebar-cement" mode of action. At the same time, Na+ can form intermolecular and intramolecular salt bridges with supramolecular polymers, and together with the "node-rebar-cement" mode of action, the supramolecular polymers can form a more compact 3D network structure. When the polymer concentration was increased, especially up to its critical association concentration (CAC), the association increased significantly. Besides, the construction of a 3D network was promoted, which results in a higher viscosity. This work investigated the assembly process of supramolecular polymers from the molecular scale and explained its mechanism of action, which makes up for the deficiencies of other research methods and provides a theoretical basis for screening out functional units that can be used for the supramolecular polymer assembly.