Adamantane (ADA) and β-Cyclodextrin (β-CD) modified hydrolyzed polyacrylamide (MHPAM) polymers have been confirmed to have excellent performance in enhanced oil recovery (EOR). However, the molecular mechanism of the formation of three-dimensional polymer network structure has been not yet fully understood. In this work, the cross-linked mode of MHPAM polymers and their interaction information was investigated by molecular dynamics (MD) simulations and quantum chemical (QC) calculations. Results suggest that the ADA and β-CD molecules play a pivotal molecular recognition and binding role (like hormones and receptors, antigens and antibodies) in the process of host-guest interaction. The proposed mechanism of MHPAM cross-linking in the experiments was supplemented by our MD simulations. In addition, the strong electrostatic and van der Walls (vdW) component can be explained by the overlap of positive and negative ESP/vdW side. The viscosity of hydrolyzed polyacrylamide (HPAM) was increased via the modification of ADA and β-CD, which can be attributed to the hydrophobic associations of MHPAM. Based on our results, it will allow a more informed selection of these as polymers for use in enhanced oil recovery, enabling the properties of these polymers to be tailored to a particular application.

经证实，金刚烷 (ADA) 和β-环糊精 (β-CD) 改性的水解聚丙烯酰胺 (MHPAM) 聚合物在提高石油采收率 (EOR) 方面具有优异的性能。然而，三维聚合物网络结构形成的分子机制尚未完全明了。在这项工作中，通过分子动力学 (MD) 模拟和量子化学 (QC) 计算研究了 MHPAM 聚合物的交联模式及其相互作用信息。结果表明 ADA 和β-CD分子在主客体相互作用过程中起着关键的分子识别和结合作用（如激素和受体、抗原和抗体）。我们的 MD 模拟补充了实验中提出的 MHPAM 交联机制。此外，强静电和范德华 (vdW) 分量可以用正负 ESP/vdW 侧的重叠来解释。水解聚丙烯酰胺 (HPAM) 的粘度通过 ADA 和β -CD 的改性而增加，这可归因于 MHPAM 的疏水缔合。根据我们的结果，它将允许更明智地选择这些聚合物作为用于提高石油采收率的聚合物，从而使这些聚合物的特性能够针对特定应用进行定制。