摘要
研究探讨了液氢分子在环氧树脂体系中的扩散、吸附及渗透特性,以及不同交联度和拉伸破坏对液氢分子渗透行为的影响。基于Dreiding力场和分子动力学模拟方法,研究了二缩水甘油醚基(DGEBA)环氧树脂中液氢的渗透行为。在-252.87℃和1 MPa的工作条件下,模拟了液氢分子在不同交联度环氧树脂体系中的吸附和扩散运动,推测了渗透情况。研究结果显示,随着环氧树脂交联度的增加,液氢的渗透系数呈现先减小后增加的趋势,这一现象与环氧树脂在交联过程中形成的微观结构密切相关。还分析了环氧树脂体系在拉伸破坏过程中液氢渗透系数的变化规律,以及不同拉伸阶段宏观渗透现象与微观结构破坏之间的联系。研究为后续液氢储存相关环氧树脂的研发提供有价值的参考。
This study investigated the diffusion,adsorption,and permeation characteristics of hydrogen molecules in an epoxy resin system,exploring the influence of different degrees of crosslink,and tensile fractures on the permeation behavior of hydrogen molecules.Utilizing the Dreiding force field,molecular dynamics(MD)simulation methods were employed to study the hydrogen permeation behavior of DGEBA epoxy resin.By simulating the adsorption and diffusion motion of hydrogen molecules in epoxy resin matrices with different degrees of crosslink under operating conditions of-252.87℃and 1 MPa,the leakage situation was inferred based on the relevant simulation data.The research results indicate that as the degree of crosslink of the epoxy resin increases,the leakage coefficient of hydrogen shows a trend of initially decreasing and then increasing,closely related to the microstructure formed during the crosslinking process of epoxy resins with different degrees of crosslink.Additionally,the variation law of the hydrogen leakage coefficient in the epoxy resin matrix during tensile fracture was discussed,revealing the connection between macroscopic leakage phenomena at different tensile stages and microstructural damage.This study is meaningful for the development of epoxy resins related to liquid hydrogen storage.
作者
陈泓志
高畅
徐浩
武湛君
CHEN Hongzhi;GAO Chang;XU Hao;WU Zhanjun(School of Aeronautics and Astronautics,Dalian University of Technology,Dalian 116024,China;School of Materials Science and Engineering,Dalian University of Technology,Dalian 116024,China)
出处
《功能材料》
北大核心
2025年第8期8008-8012,8027,共6页
Journal of Functional Materials
基金
国家重点研发计划(2018YFA0702800)。
关键词
分子动力学
环氧树脂
液氢渗透
断裂破坏
交联度
molecular dynamics
epoxy resin
liquid hydrogen leakage
fracture behavior
degree of crosslink
作者简介
陈泓志(2000—),男,在读硕士,师承徐浩副教授,从事高性能材料计算。;通讯作者:徐浩,E-mail:xuhao@dlut.edu.cn。
