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Molecular Insights into Cyclodextrin–Adamantane-Modified Copolymer Host–Guest Interactions
Langmuir ( IF 3.7 ) Pub Date : 2023-03-02 , DOI: 10.1021/acs.langmuir.2c03182
Shideng Yuan 1 , Heng Zhang 1 , Shiling Yuan 1
Langmuir ( IF 3.7 ) Pub Date : 2023-03-02 , DOI: 10.1021/acs.langmuir.2c03182
Shideng Yuan 1 , Heng Zhang 1 , Shiling Yuan 1
Affiliation
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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.
中文翻译：
环糊精-金刚烷改性共聚物主客体相互作用的分子洞察
超分子聚合物驱在解决低渗透聚合物油藏注入难、采收率低等问题上具有巨大潜力。然而，超分子聚合物的自组装机制在分子水平上尚不完全清楚。在这项工作中，分子动力学模拟被用来探索环糊精和金刚烷改性的超分子聚合物水凝胶的形成；总结了自组装机制；并评价浓度对驱油指标的影响。超分子聚合物的组装机制可归因于“节点-钢筋-水泥”作用模式。同时，Na +可与超分子聚合物形成分子间和分子内盐桥，加之“节点-钢筋-水泥”作用模式，超分子聚合物可形成更致密的三维网络结构。当聚合物浓度增加时，尤其是达到其临界缔合浓度 (CAC) 时，缔合显着增加。此外，促进了3D网络的构建，从而导致更高的粘度。该工作从分子尺度研究了超分子聚合物的组装过程并阐明了其作用机理，弥补了其他研究方法的不足，为筛选可用于超分子聚合物组装的功能单元提供了理论依据。
更新日期：2023-03-02
中文翻译：
环糊精-金刚烷改性共聚物主客体相互作用的分子洞察
超分子聚合物驱在解决低渗透聚合物油藏注入难、采收率低等问题上具有巨大潜力。然而，超分子聚合物的自组装机制在分子水平上尚不完全清楚。在这项工作中，分子动力学模拟被用来探索环糊精和金刚烷改性的超分子聚合物水凝胶的形成；总结了自组装机制；并评价浓度对驱油指标的影响。超分子聚合物的组装机制可归因于“节点-钢筋-水泥”作用模式。同时，Na +可与超分子聚合物形成分子间和分子内盐桥，加之“节点-钢筋-水泥”作用模式，超分子聚合物可形成更致密的三维网络结构。当聚合物浓度增加时，尤其是达到其临界缔合浓度 (CAC) 时，缔合显着增加。此外，促进了3D网络的构建，从而导致更高的粘度。该工作从分子尺度研究了超分子聚合物的组装过程并阐明了其作用机理，弥补了其他研究方法的不足，为筛选可用于超分子聚合物组装的功能单元提供了理论依据。
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