钻井液与完井液2025，Vol.42Issue(3)：283-289,7.DOI:10.12358/j.issn.1001-5620.2025.03.001
基于分子动力学的环氧树脂与固化剂及地层矿物间的作用模拟
Simulation of Action between Epoxy Resin and Solidifier/Formation Minerals Based on Molecular Dynamics
摘要
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-173.187 kcal/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.关键词
分子模拟/环氧树脂/地层矿物/静电势/相互作用能Key words
Molecular simulation/Epoxy resin/Formation mineral/Electrostatic potential/Interaction energy分类
石油、天然气工程引用本文复制引用
董浩安,李志勇,张金波,金星宇,岑昊天,徐瑞星..基于分子动力学的环氧树脂与固化剂及地层矿物间的作用模拟[J].钻井液与完井液,2025,42(3):283-289,7.基金项目
中石油集团重大科技专项《油田用化工新材料产品开发》子课题三"油田井筒工作液关键化学材料的开发与应用"(2020E-2803). （2020E-2803）
