【摘要】 研究环氧树脂材料的固化过程以及其与地层矿物之间的相互作用，对于其在石油领域的应用具有重要的理论意义。然而，以往的研究主要集中于环氧树脂材料自身的性质，忽视了其与地层的相互作用。为了深入探讨环氧树脂材料的固化过程及其与地层矿物之间的相互作用，该研究基于分子模拟方法，以E51环氧树脂分子和不同种固化剂为研究对象，计算了其分子间的静电势、作用能以及固化产物与地层矿物之间的相互作用能。研究结果表明，环氧树脂分子中的环氧基团具有明显的负静电势，数值为-0.060 Hartree/e，而固化剂分子中的活泼氢原子则具有明显的正电势，数值在0.053～0.126Hartree/e之间。此外，环氧树脂与不同固化剂分子间存在相互吸引作用，其相互作用能范围为-0.446～-29.306 kcal/mol；交联后，分子间的相互作用能下降至-80.987～-110.844 kcal/mol之间。最后，环氧树脂交联产物与地层矿物之间也存在显著的相互吸引作用，其中单个树脂分子与方解石矿物的相互作用能在-49.795～-173.187 kcal/mol之间，与白云石矿物的相互作用能在-44.604～-147.307 kcal/mol之间。该研究的结果为环氧树脂在石油天然气工业中的应用提供了理论基础，所采用的研究方法也可用于优化环氧树脂类添加剂的设计。更多还原

【Abstract】 Studying on the hardening process of epoxy resin and the interaction between epoxy and formation minerals has important theoretical significance for their application in petroleum industry. Studies on epoxy in the past mainly focused on the properties of epoxy resin itself, with its interaction with formations being ignored. To extensively investigate the hardening process of epoxy and the interaction between epoxy and formation minerals, molecular simulation method was used to study the molecules of E51 epoxy resin and several hardening agents. The electrostatic potential and interaction energy between the molecules of epoxy and the molecules of the hardening agents, as well as the interaction energy between the products of the hardening process and the formation minerals, were calculated. It was found that the epoxy groups in the epoxy resin molecules have a significant negative potential,which is-0.060 Hartree/e, while the active hydrogen atoms in the molecules of the hardening agents have significant positive potential, ranging from 0.053 Hartree/e to 0.126 Hartree/e. Moreover, mutual attraction exists between the molecules of the epoxy resin and the molecules of the hardening agents, the energy of the attraction ranges from-0.446 kcal/mol to-29.306 kcal/mol. After crosslinking, the interaction energy between the molecules was reduced to-80.987 kcal/mol to-110.844 kcal/mol. Finally,significant mutual attraction also exists between the crosslinking product of the epoxy resin and formation minerals; the interaction energy between a single epoxy molecule and the calcite mineral in the formation ranges from-49.795 kcal/mol to-173.187kcal/mol, while the interaction energy between a single epoxy molecule and the dolomite mineral in the formation ranges from-44.604 kcal/mol to-147.307 kcal/mol. These research achievements have provided a theoretical base for the application of epoxy resin in oil and natural gas industry, and the research method adopted can be used in optimizing the design of epoxy resin additives.更多还原