A study on molecular dynamics of the interfacial bond between polyurethane sizing agents and glass fibers
Glass fibers are widely used in reinforcement materials,insulation materials,building materials and other fields because of their advantages of light weight,high strength and corrosion resistance.However,glass fibers are easy to wear and break during the weaving process,which brings challenges to their practical production and application.Polyurethane can form a protective film on the surface of glass fiber due to its excellent elasticity,flexibility and wear resistance,which can improve its mechanical properties and wear resistance.The adhesion between glass fibers and polyurethane can be further improved by using suitable silane coupling agent.The interfacial bonding mechanism of anionic waterborne polyurethane(AWPU)and glass fibers(GFs)was investigated by molecular dynamics simulation and experimental verification.The effects of three common silane coupling agents on the interface bonding properties of polyurethane/glass fibers were studied,and the best sizing agent combination was selected to improve the overall properties of glass fibers.In this study,AWPU was selected as the sizing agent,and the molecular mechanism of AWPU/GF interface was analyzed by molecular dynamics simulation method.Three common silane coupling agents(KH550,KH560 and KH570)were selected to simulate their performance in interface bonding,and experiments were designed to verify the simulation results.In the experiment,the mechanical properties of glass fibers under different coupling agent combinations were tested,including breaking strength and wear resistance.The simulation results showed that the three silane coupling agents could improve the interface binding ability of polyurethane slurry on the glass fiber surface,and the average interface binding energy of AWPU/KH570/GF model was the highest(-191.488 kcal/mol).The experimental results are consistent with the simulation results,indicating that KH570 can improve the interface bonding property between polyurethane sizing agents and glass fibers to the greatest extent.In the single factor experiment,when the mass fraction of KH570 is 4％,the breaking strength and wear resistance of the sizing glass fiber are increased by 5.6％and 14.7％,respectively,compared with that without KH570,and the bunching performance is the best.It is found through molecular dynamics simulation and experimental verification that AWPU/KH570 is the best sizing agent combination.After further experimental optimization,the best sizing effect can be obtained when the mass fraction of AWPU and KH570 is 20％and 4％,respectively.In this study,the effects of different silane coupling agents on the binding properties of PU/glass fiber interface are investigated by molecular dynamics simulation and experimental verification for the first time,and it is found that AWPU/KH570 is the best sizing agent combination.This research method is not only fast and efficient,but also reduces the waste of experimental materials,which has high theoretical value and practical guiding significance.Future studies can further optimize molecular dynamics simulation parameters and explore more types of silane coupling agents and polyurethane combinations.At the same time,it is necessary to expand the application range of the research results by combining with other high-performance fiber materials,so as to provide theoretical support and technical guidance for the development of new high-performance fiber materials.
glass fiberpolyurethanesilane coupling agentsizing agentmolecular dynamicsinterface binding energy
万方数据
维普
