以硅铝相为主的玄武岩纤维复合材料筋常被应用于潮湿腐蚀等恶劣环境中，水分子会导致环氧树脂与玄武岩纤维的粘结性能下降，直接影响玄武岩纤维复合材料筋的力学与耐久性能。采用部分铝原子取代硅原子构建了掺铝二氧化硅的玄武岩纤维表面基底模型，基于分子动力学模拟水浸泡环境下环氧树脂与掺铝二氧化硅基体两相间的粘结性能演变。模拟结果表明：掺铝二氧化硅与环氧树脂粘结力弱于纯二氧化硅；环氧树脂与纤维基底两相间主要通过环氧树脂氧原子（Oe）-纤维基底氢原子（Hs）-纤维基底氧原子（Os）氢键作用方式粘结；水分子存在会占据两相粘结的氢键作用原子对中的反应位点，降低两相间粘结力；水浸泡28 d后玄武岩纤维束与环氧树脂界面粘结力降低了47.53%，验证了分子模型的可行性。

Basalt fiber reinforced polymer(BFRP) with silica-alumina component, is always used in the harsh environment such as moist or corrosive environment，and water molecules will lead to the decline of the bonding capacity between epoxy resin and basalt fiber，which will further affect the mechanical properties and durability of BFRP. An aluminum-doped silica substrate model of basalt fiber surface is established by partly replacing silicon atoms with aluminum atoms. The evolution of interfacial bonding properties between epoxy and aluminum-doped silica substrate in water environment are simulated based on molecular dynamic (MD). Simulation results show that the bonding force of aluminum-doped silica substrate with epoxy is weaker than that of pure silica substrate. The epoxy and fiber substrate are bonded in the manner of H-bonds formed by oxygen of epoxy-hydrogen of substrate-oxygen of substrate. Water molecular weakens the bonding capacity by occupying the reactive sites of atomic pairs in H-bond. The feasibility of the molecular model was verified by the 47.53% decreased bonding force at the interface between basalt fiber bundles and epoxy resin under the condition of water immersion for 28 days.

TU58

国家自然科学基金（U1806225）